Terahertz Spectra Freq (THz) 300K (cm^-1 M^-1) 100K (cm^-1 M^-1) 0.01413 -65.56946 -463.36995 0.02827 22.03343 13.47662 0.0424 3.94198 4.12493 0.05654 3.23924 12.42772 0.07067 2.05648 12.90182 0.08481 0.6385 12.78073 0.09894 -0.36697 14.52421 0.11308 -0.75999 17.99511 0.12721 -1.38928 19.43375 0.14135 -2.04713 18.61387 0.15548 -1.63186 18.55385 0.16962 -0.9752 19.97195 0.18375 -0.41001 20.43224 0.19788 0.78184 20.07343 0.21202 1.51669 19.03809 0.22615 1.95526 16.45472 0.24029 2.50136 13.25878 0.25442 2.68919 11.01922 0.26856 2.55809 9.83579 0.28269 2.47372 9.30588 0.29683 2.42779 9.15925 0.31096 2.4399 9.10687 0.3251 2.55322 9.20808 0.33923 2.60061 9.48476 0.35337 2.55875 9.60124 0.3675 2.61298 9.53293 0.38164 2.75132 9.39065 0.39577 2.87096 8.95181 0.4099 2.93203 8.28909 0.42404 2.94191 7.87106 0.43817 2.93269 7.74062 0.45231 2.90821 7.77932 0.46644 2.93046 8.13891 0.48058 3.09485 8.51298 0.49471 3.27031 8.4581 0.50885 3.36139 8.3861 0.52298 3.48406 8.64671 0.53712 3.56843 9.00091 0.55125 3.52789 9.38446 0.56539 3.65228 9.75853 0.57952 4.02069 9.80289 0.59365 4.23352 9.81829 0.60779 4.20062 10.36992 0.62192 4.25103 11.04712 0.63606 4.51072 11.26904 0.65019 4.83807 11.28641 0.66433 5.13146 11.21757 0.67846 5.46262 10.97841 0.6926 5.91343 11.2693 0.70673 6.27526 12.63818 0.72087 6.3129 14.08669 0.735 6.19484 14.42904 0.74914 6.10454 13.66708 0.76327 6.06756 12.48958 0.77741 6.14429 11.76368 0.79154 6.22432 11.73406 0.80567 6.20853 11.66483 0.81981 6.35437 11.34248 0.83394 6.67421 11.33472 0.84808 6.81689 11.62363 0.86221 6.95417 11.79948 0.87635 7.36141 11.97546 0.89048 7.69205 12.06549 0.90462 7.8758 11.81369 0.91875 8.26803 11.75446 0.93289 8.70647 12.24884 0.94702 9.01907 12.59935 0.96116 9.43592 12.57079 0.97529 9.80342 12.68728 0.98942 10.00282 13.05464 1.00356 10.4435 13.48478 1.01769 11.09385 13.95625 1.03183 11.63192 14.41167 1.04596 12.26213 15.01977 1.0601 13.02463 15.73172 1.07423 13.75645 15.86992 1.08837 14.68137 16.38338 1.1025 15.71421 19.58643 1.11664 16.65387 24.10715 1.13077 17.96181 25.07011 1.14491 19.53378 22.10701 1.15904 20.80868 20.04922 1.17318 22.34183 20.16281 1.18731 24.47214 20.20914 1.20144 26.29065 20.19545 1.21558 27.80839 21.19065 1.22971 29.39063 22.33367 1.24385 30.30765 22.93689 1.25798 30.47797 23.62686 1.27212 30.27238 24.47675 1.28625 29.26125 25.6016 1.30039 27.83353 27.90711 1.31452 26.97956 31.22454 1.32866 26.53297 34.88103 1.34279 26.21615 40.25914 1.35693 26.67959 49.83867 1.37106 28.13613 64.80987 1.38519 30.18208 85.41756 1.39933 33.04936 110.10662 1.41346 36.76297 130.43501 1.4276 40.34088 137.92817 1.44173 43.0564 142.91234 1.45587 44.82896 151.54958 1.47 45.811 142.95736 1.48414 46.91914 115.98727 1.49827 49.13606 91.60542 1.51241 52.78544 75.05106 1.52654 57.77132 63.43914 1.54068 62.98004 55.70076 1.55481 66.14926 51.96135 1.56895 65.45943 50.92864 1.58308 60.88816 51.66612 1.59721 54.40888 55.05357 1.61135 48.16508 62.34852 1.62548 43.03823 75.5894 1.63962 39.23867 98.21882 1.65375 36.56804 132.38658 1.66789 34.48208 177.72677 1.68202 32.91063 217.04639 1.69616 32.61803 193.70172 1.71029 33.03554 139.03223 1.72443 33.36723 99.41133 1.73856 33.68497 75.92161 1.7527 33.97901 62.73443 1.76683 33.6106 54.31346 1.78096 32.43916 49.79655 1.7951 30.87837 49.51237 1.80923 29.16622 51.0009 1.82337 26.98022 54.07667 1.8375 24.81134 61.44216 1.85164 23.23857 72.29369 1.86577 21.5251 84.96333 1.87991 19.44625 99.89583 1.89404 18.00195 109.10233 1.90818 17.02623 101.61048 1.92231 15.99562 84.89738 1.93645 15.2301 69.97554 1.95058 14.76323 57.6297 1.96472 14.21779 46.69446 1.97885 13.73947 39.34265 1.99298 13.44898 35.67195 2.00712 13.34842 32.70411 2.02125 13.50084 29.30179 2.03539 13.81765 26.08769 2.04952 14.30519 23.20501 2.06366 14.92711 21.37505 2.07779 15.41938 20.9249 2.09193 16.02484 20.38262 2.10606 16.87684 19.26224 2.1202 17.66368 18.82025 2.13433 18.77813 19.39729 2.14847 20.24718 20.64889 2.1626 20.93649 22.11478 2.17673 21.21421 22.31234 2.19087 21.67516 21.47956 2.205 21.4306 21.91431 2.21914 20.92991 22.50899 2.23327 20.4325 21.51694 2.24741 19.21631 21.6383 2.26154 18.03117 23.87379 2.27568 17.3616 27.7256 2.28981 16.20359 35.96586 2.30395 14.60029 49.04511 2.31808 13.74961 63.39597 2.33222 13.42042 74.52904 2.34635 12.41547 74.9376 2.36048 11.3696 65.24488 2.37462 10.923 53.06054 2.38875 10.47969 42.98163 2.40289 10.35057 35.0062 2.41702 10.86127 28.49362 2.43116 11.07621 25.34046 2.44529 11.0845 24.53651 2.45943 11.08016 22.78263 2.47356 10.64225 19.71502 2.4877 11.06489 16.96713 2.50183 12.03364 15.45412 2.51597 11.4029 15.84833 2.5301 11.25943 17.00214 2.54424 13.54151 16.65466 2.55837 14.5017 15.66209 2.5725 13.7779 15.85123 2.58664 15.01503 16.32126 2.60077 15.80516 16.21056 2.61491 14.07932 15.9027 2.62904 14.56488 15.57022 2.64318 16.78009 16.52633 2.65731 16.57621 19.17853 2.67145 17.02386 20.13319 2.68558 18.05157 18.89199 2.69972 16.14014 18.89844 2.71385 15.18627 19.61183 2.72799 17.06453 19.16445 2.74212 16.30941 20.2714 2.75625 15.09624 22.3542 2.77039 16.87078 21.8976 2.78452 16.20424 23.43693 2.79866 13.5169 31.37511 2.81279 15.70723 38.41023 2.82693 17.18102 41.04928 2.84106 15.79779 43.36163 2.8552 16.99201 41.95234 2.86933 18.08566 36.40325 2.88347 16.52593 34.59159 2.8976 19.1913 35.20456 2.91174 22.5386 30.5197 2.92587 20.62362 25.64885 2.94001 22.06594 26.74067 2.95414 26.01964 28.69869 2.96827 21.84798 28.39649 2.98241 19.31463 26.45162 2.99654 25.4609 20.95465 3.01068 25.33112 18.32403 -- DFT Spectra 0 0.5866 0.00255 0.58863 0.00511 0.59068 0.00766 0.59273 0.01021 0.5948 0.01276 0.59688 0.01532 0.59897 0.01787 0.60107 0.02042 0.60319 0.02298 0.60532 0.02553 0.60747 0.02808 0.60962 0.03063 0.61179 0.03319 0.61398 0.03574 0.61618 0.03829 0.61839 0.04085 0.62062 0.0434 0.62286 0.04595 0.62511 0.0485 0.62738 0.05106 0.62966 0.05361 0.63196 0.05616 0.63428 0.05872 0.6366 0.06127 0.63895 0.06382 0.64131 0.06637 0.64368 0.06893 0.64607 0.07148 0.64848 0.07403 0.6509 0.07659 0.65334 0.07914 0.6558 0.08169 0.65827 0.08424 0.66076 0.0868 0.66327 0.08935 0.6658 0.0919 0.66834 0.09446 0.6709 0.09701 0.67348 0.09956 0.67607 0.10211 0.67869 0.10467 0.68132 0.10722 0.68398 0.10977 0.68665 0.11233 0.68934 0.11488 0.69205 0.11743 0.69478 0.11998 0.69754 0.12254 0.70031 0.12509 0.7031 0.12764 0.70592 0.1302 0.70875 0.13275 0.71161 0.1353 0.71449 0.13785 0.71739 0.14041 0.72032 0.14296 0.72327 0.14551 0.72624 0.14807 0.72924 0.15062 0.73225 0.15317 0.7353 0.15572 0.73837 0.15828 0.74146 0.16083 0.74458 0.16338 0.74773 0.16594 0.7509 0.16849 0.7541 0.17104 0.75732 0.17359 0.76058 0.17615 0.76386 0.1787 0.76717 0.18125 0.77051 0.18381 0.77388 0.18636 0.77728 0.18891 0.78071 0.19146 0.78417 0.19402 0.78767 0.19657 0.79119 0.19912 0.79475 0.20168 0.79834 0.20423 0.80197 0.20678 0.80563 0.20933 0.80933 0.21189 0.81306 0.21444 0.81683 0.21699 0.82064 0.21955 0.82449 0.2221 0.82838 0.22465 0.8323 0.2272 0.83627 0.22976 0.84028 0.23231 0.84433 0.23486 0.84842 0.23742 0.85256 0.23997 0.85674 0.24252 0.86098 0.24507 0.86525 0.24763 0.86958 0.25018 0.87396 0.25273 0.87838 0.25529 0.88286 0.25784 0.8874 0.26039 0.89199 0.26294 0.89663 0.2655 0.90133 0.26805 0.90609 0.2706 0.91091 0.27316 0.91579 0.27571 0.92074 0.27826 0.92575 0.28082 0.93083 0.28337 0.93598 0.28592 0.9412 0.28847 0.94649 0.29103 0.95186 0.29358 0.9573 0.29613 0.96282 0.29869 0.96843 0.30124 0.97412 0.30379 0.9799 0.30634 0.98576 0.3089 0.99173 0.31145 0.99778 0.314 1.00393 0.31655 1.01019 0.31911 1.01656 0.32166 1.02303 0.32421 1.02961 0.32677 1.03631 0.32932 1.04314 0.33187 1.05008 0.33442 1.05716 0.33698 1.06437 0.33953 1.07173 0.34208 1.07923 0.34464 1.08688 0.34719 1.09468 0.34974 1.10266 0.3523 1.1108 0.35485 1.11912 0.3574 1.12763 0.35995 1.13633 0.36251 1.14523 0.36506 1.15434 0.36761 1.16367 0.37017 1.17324 0.37272 1.18304 0.37527 1.19309 0.37782 1.20341 0.38038 1.21401 0.38293 1.2249 0.38548 1.23609 0.38803 1.2476 0.39059 1.25946 0.39314 1.27167 0.39569 1.28425 0.39825 1.29723 0.4008 1.31064 0.40335 1.32448 0.40591 1.33879 0.40846 1.35359 0.41101 1.36891 0.41356 1.38481 0.41612 1.40128 0.41867 1.41838 0.42122 1.43614 0.42378 1.45463 0.42633 1.47386 0.42888 1.4939 0.43143 1.5148 0.43399 1.53664 0.43654 1.55944 0.43909 1.58331 0.44164 1.60831 0.4442 1.63455 0.44675 1.66207 0.4493 1.69101 0.45186 1.72146 0.45441 1.75359 0.45696 1.78745 0.45952 1.82323 0.46207 1.86109 0.46462 1.90119 0.46717 1.94378 0.46973 1.98897 0.47228 2.03705 0.47483 2.08827 0.47739 2.14297 0.47994 2.20135 0.48249 2.26381 0.48504 2.33072 0.4876 2.40257 0.49015 2.47966 0.4927 2.56257 0.49525 2.65183 0.49781 2.74812 0.50036 2.85188 0.50291 2.96386 0.50547 3.08477 0.50802 3.21547 0.51057 3.35642 0.51312 3.50847 0.51568 3.67226 0.51823 3.84834 0.52078 4.03726 0.52334 4.23877 0.52589 4.45276 0.52844 4.67843 0.531 4.91453 0.53355 5.15828 0.5361 5.40657 0.53865 5.65494 0.54121 5.89796 0.54376 6.1284 0.54631 6.33887 0.54886 6.52135 0.55142 6.66816 0.55397 6.77218 0.55652 6.82853 0.55908 6.83454 0.56163 6.79023 0.56418 6.69852 0.56673 6.56457 0.56929 6.39529 0.57184 6.19852 0.57439 5.98206 0.57695 5.75393 0.5795 5.52061 0.58205 5.28769 0.58461 5.05935 0.58716 4.8393 0.58971 4.62958 0.59226 4.43163 0.59482 4.24604 0.59737 4.07343 0.59992 3.91348 0.60247 3.76583 0.60503 3.62979 0.60758 3.50496 0.61013 3.39051 0.61269 3.2857 0.61524 3.18973 0.61779 3.10208 0.62034 3.02199 0.6229 2.94884 0.62545 2.88205 0.628 2.82104 0.63056 2.76542 0.63311 2.7147 0.63566 2.66847 0.63822 2.6263 0.64077 2.58795 0.64332 2.55306 0.64587 2.52136 0.64843 2.49257 0.65098 2.46652 0.65353 2.44296 0.65608 2.42172 0.65864 2.40259 0.66119 2.38547 0.66374 2.37018 0.66629 2.35661 0.66885 2.34463 0.6714 2.33415 0.67395 2.32506 0.67651 2.31727 0.67906 2.31071 0.68161 2.30529 0.68417 2.30096 0.68672 2.29764 0.68927 2.2953 0.69182 2.29386 0.69438 2.29328 0.69693 2.29353 0.69948 2.29456 0.70204 2.29633 0.70459 2.29881 0.70714 2.30197 0.70969 2.30578 0.71225 2.31022 0.7148 2.31526 0.71735 2.32088 0.7199 2.32705 0.72246 2.33377 0.72501 2.34101 0.72756 2.34875 0.73012 2.35699 0.73267 2.36571 0.73522 2.37491 0.73778 2.38455 0.74033 2.39465 0.74288 2.40518 0.74543 2.41616 0.74799 2.42755 0.75054 2.43936 0.75309 2.45158 0.75565 2.46422 0.7582 2.47725 0.76075 2.49069 0.7633 2.50452 0.76586 2.51876 0.76841 2.53338 0.77096 2.54839 0.77351 2.5638 0.77607 2.5796 0.77862 2.59579 0.78117 2.61236 0.78373 2.62933 0.78628 2.64669 0.78883 2.66446 0.79139 2.68261 0.79394 2.70116 0.79649 2.72012 0.79904 2.7395 0.8016 2.75927 0.80415 2.77945 0.8067 2.80005 0.80926 2.8211 0.81181 2.84255 0.81436 2.86444 0.81691 2.88677 0.81947 2.90957 0.82202 2.9328 0.82457 2.95649 0.82712 2.98064 0.82968 3.0053 0.83223 3.03042 0.83478 3.05603 0.83734 3.08214 0.83989 3.10876 0.84244 3.13593 0.84499 3.16361 0.84755 3.19183 0.8501 3.2206 0.85265 3.24998 0.85521 3.2799 0.85776 3.31041 0.86031 3.34153 0.86287 3.3733 0.86542 3.40568 0.86797 3.4387 0.87052 3.47239 0.87308 3.5068 0.87563 3.54187 0.87818 3.57767 0.88073 3.6142 0.88329 3.65152 0.88584 3.68959 0.88839 3.72845 0.89095 3.76814 0.8935 3.80866 0.89605 3.8501 0.8986 3.89239 0.90116 3.9356 0.90371 3.97976 0.90626 4.02493 0.90882 4.07107 0.91137 4.11824 0.91392 4.16648 0.91648 4.21588 0.91903 4.26636 0.92158 4.31802 0.92413 4.37089 0.92669 4.42507 0.92924 4.48049 0.93179 4.53725 0.93434 4.5954 0.9369 4.65504 0.93945 4.71611 0.942 4.77872 0.94456 4.84292 0.94711 4.90878 0.94966 4.97642 0.95221 5.04577 0.95477 5.11697 0.95732 5.19009 0.95987 5.26528 0.96243 5.34246 0.96498 5.42181 0.96753 5.50339 0.97009 5.5874 0.97264 5.67376 0.97519 5.76265 0.97774 5.85418 0.9803 5.94857 0.98285 6.04575 0.9854 6.14594 0.98795 6.24926 0.99051 6.35598 0.99306 6.46604 0.99561 6.5797 0.99816 6.69712 1.00072 6.8185 1.00327 6.94415 1.00582 7.07404 1.00838 7.20849 1.01093 7.34775 1.01348 7.4922 1.01604 7.64183 1.01859 7.79706 1.02114 7.95819 1.02369 8.12572 1.02625 8.29965 1.0288 8.48053 1.03135 8.66875 1.03391 8.86494 1.03646 9.06916 1.03901 9.28211 1.04156 9.5043 1.04412 9.73655 1.04667 9.97902 1.04922 10.2326 1.05177 10.498 1.05433 10.77601 1.05688 11.06776 1.05943 11.3736 1.06199 11.69479 1.06454 12.03242 1.06709 12.38801 1.06965 12.76214 1.0722 13.15655 1.07475 13.57275 1.0773 14.01285 1.07986 14.47779 1.08241 14.96999 1.08496 15.49161 1.08752 16.04559 1.09007 16.63348 1.09262 17.25867 1.09517 17.92432 1.09773 18.63463 1.10028 19.39204 1.10283 20.20143 1.10538 21.06745 1.10794 21.99521 1.11049 22.99134 1.11304 24.06009 1.1156 25.2092 1.11815 26.44611 1.1207 27.78034 1.12326 29.21817 1.12581 30.77051 1.12836 32.44775 1.13091 34.26284 1.13347 36.22402 1.13602 38.34524 1.13857 40.63897 1.14113 43.12009 1.14368 45.79546 1.14623 48.67766 1.14878 51.77445 1.15134 55.09309 1.15389 58.62538 1.15644 62.36495 1.15899 66.29191 1.16155 70.37318 1.1641 74.56372 1.16665 78.7876 1.16921 82.96109 1.17176 86.97669 1.17431 90.71353 1.17686 94.02923 1.17942 96.79147 1.18197 98.87533 1.18452 100.18131 1.18708 100.6432 1.18963 100.24408 1.19218 99.0129 1.19474 97.01997 1.19729 94.37626 1.19984 91.2089 1.20239 87.655 1.20495 83.84444 1.2075 79.90614 1.21005 75.94021 1.2126 72.03033 1.21516 68.24038 1.21771 64.61272 1.22026 61.18476 1.22282 57.97065 1.22537 54.97835 1.22792 52.20597 1.23047 49.6544 1.23303 47.31282 1.23558 45.171 1.23813 43.21564 1.24069 41.43857 1.24324 39.82579 1.24579 38.36564 1.24835 37.04578 1.2509 35.85835 1.25345 34.79234 1.256 33.83889 1.25856 32.98913 1.26111 32.2374 1.26366 31.57626 1.26621 30.99982 1.26877 30.50287 1.27132 30.0804 1.27387 29.72921 1.27643 29.44532 1.27898 29.2257 1.28153 29.06769 1.28408 28.96946 1.28664 28.9291 1.28919 28.94529 1.29174 29.01718 1.2943 29.14403 1.29685 29.32564 1.2994 29.56211 1.30196 29.8542 1.30451 30.20214 1.30706 30.60732 1.30961 31.07125 1.31217 31.59636 1.31472 32.18388 1.31727 32.83698 1.31982 33.55879 1.32238 34.35288 1.32493 35.22424 1.32748 36.1758 1.33003 37.21358 1.33259 38.34344 1.33514 39.57316 1.33769 40.90764 1.34025 42.35612 1.3428 43.92758 1.34535 45.63367 1.34791 47.48197 1.35046 49.48609 1.35301 51.65909 1.35556 54.01761 1.35812 56.57241 1.36067 59.34209 1.36322 62.344 1.36578 65.59948 1.36833 69.12055 1.37088 72.92838 1.37343 77.04007 1.37599 81.47054 1.37854 86.23588 1.38109 91.33253 1.38364 96.76268 1.3862 102.51319 1.38875 108.56285 1.3913 114.85518 1.39386 121.33086 1.39641 127.90243 1.39896 134.46633 1.40152 140.8801 1.40407 147.00735 1.40662 152.70246 1.40917 157.83536 1.41173 162.2873 1.41428 165.9952 1.41683 168.94078 1.41939 171.16074 1.42194 172.73413 1.42449 173.78319 1.42704 174.44731 1.4296 174.86681 1.43215 175.16556 1.4347 175.4353 1.43725 175.72696 1.43981 176.04387 1.44236 176.34156 1.44491 176.53069 1.44747 176.48794 1.45002 176.06837 1.45257 175.12182 1.45513 173.51634 1.45768 171.15112 1.46023 167.97375 1.46278 163.98266 1.46534 159.24278 1.46789 153.85369 1.47044 147.95071 1.473 141.67925 1.47555 135.20446 1.4781 128.66233 1.48065 122.17585 1.4832 115.84504 1.48576 109.74036 1.48831 103.92782 1.49086 98.43608 1.49342 93.28395 1.49597 88.47332 1.49852 84.01064 1.50108 79.88151 1.50363 76.07195 1.50618 72.56196 1.50873 69.34019 1.51129 66.38438 1.51384 63.67599 1.51639 61.19473 1.51895 58.92837 1.5215 56.85835 1.52405 54.96978 1.52661 53.24734 1.52916 51.68182 1.53171 50.25998 1.53426 48.97143 1.53681 47.80674 1.53937 46.75645 1.54192 45.81496 1.54447 44.97433 1.54703 44.22843 1.54958 43.57119 1.55213 42.99904 1.55469 42.507 1.55724 42.09128 1.55979 41.74831 1.56234 41.47588 1.5649 41.27118 1.56745 41.13217 1.57 41.0571 1.57256 41.04477 1.57511 41.09406 1.57766 41.20425 1.58022 41.37516 1.58277 41.60633 1.58532 41.8981 1.58787 42.25095 1.59042 42.66566 1.59298 43.14379 1.59553 43.68579 1.59808 44.29378 1.60064 44.96977 1.60319 45.71689 1.60574 46.53637 1.6083 47.43202 1.61085 48.40731 1.6134 49.46726 1.61595 50.61419 1.61851 51.854 1.62106 53.19212 1.62361 54.63608 1.62617 56.18976 1.62872 57.86193 1.63127 59.66078 1.63383 61.59735 1.63638 63.67787 1.63893 65.91523 1.64148 68.32165 1.64403 70.91061 1.64659 73.69983 1.64914 76.70035 1.65169 79.93293 1.65425 83.41761 1.6568 87.1803 1.65935 91.23802 1.6619 95.62107 1.66446 100.35886 1.66701 105.48882 1.66956 111.03615 1.67212 117.04392 1.67467 123.55345 1.67722 130.61628 1.67978 138.26575 1.68233 146.55779 1.68488 155.54308 1.68743 165.2822 1.68999 175.80497 1.69254 187.16457 1.69509 199.39644 1.69764 212.52236 1.7002 226.5579 1.70275 241.44854 1.7053 257.14198 1.70786 273.52313 1.71041 290.43248 1.71296 307.58911 1.71551 324.6827 1.71807 341.30697 1.72062 356.99923 1.72317 371.20112 1.72573 383.38604 1.72828 393.04319 1.73083 399.7517 1.73339 403.20824 1.73594 403.30479 1.73849 400.11578 1.74104 393.88986 1.7436 385.0451 1.74615 374.08406 1.7487 361.56206 1.75125 348.03309 1.75381 333.99744 1.75636 319.93168 1.75891 306.19378 1.76147 293.07636 1.76402 280.78718 1.76657 269.50588 1.76912 259.32303 1.77168 250.30002 1.77423 242.45912 1.77678 235.82076 1.77934 230.3633 1.78189 226.05861 1.78444 222.863 1.787 220.72869 1.78955 219.58385 1.7921 219.3435 1.79465 219.90347 1.79721 221.13403 1.79976 222.88083 1.80231 224.96252 1.80486 227.17327 1.80742 229.29084 1.80997 231.07884 1.81252 232.31355 1.81507 232.79147 1.81763 232.34581 1.82018 230.86109 1.82273 228.27689 1.82529 224.58848 1.82784 219.83636 1.83039 214.11722 1.83295 207.5461 1.8355 200.26429 1.83805 192.42627 1.8406 184.18332 1.84316 175.70844 1.84571 167.14113 1.84826 158.60528 1.85082 150.23049 1.85337 142.09983 1.85592 134.2829 1.85847 126.82876 1.86103 119.76155 1.86358 113.1105 1.86613 106.87173 1.86868 101.03905 1.87124 95.59443 1.87379 90.53092 1.87634 85.82265 1.8789 81.44773 1.88145 77.37992 1.884 73.60493 1.88656 70.09715 1.88911 66.83607 1.89166 63.8024 1.89421 60.97549 1.89677 58.34415 1.89932 55.89016 1.90187 53.59725 1.90443 51.45699 1.90698 49.45527 1.90953 47.58134 1.91208 45.82543 1.91464 44.17707 1.91719 42.63139 1.91974 41.17936 1.92229 39.8143 1.92485 38.52894 1.9274 37.32026 1.92995 36.18197 1.93251 35.10952 1.93506 34.09783 1.93761 33.14514 1.94017 32.24703 1.94272 31.40043 1.94527 30.60252 1.94782 29.85005 1.95038 29.14212 1.95293 28.47583 1.95548 27.84854 1.95804 27.25953 1.96059 26.70626 1.96314 26.18678 1.96569 25.69906 1.96825 25.24047 1.9708 24.80941 1.97335 24.40266 1.9759 24.01706 1.97846 23.64872 1.98101 23.29448 1.98356 22.94988 1.98612 22.61079 1.98867 22.27303 1.99122 21.93394 1.99377 21.59073 1.99633 21.24199 1.99888 20.88749 2.00143 20.52771 2.00399 20.16512 2.00654 19.80173 2.00909 19.43985 2.01165 19.08289 2.0142 18.73295 2.01675 18.39213 2.0193 18.06211 2.02186 17.7438 2.02441 17.43864 2.02696 17.14677 2.02951 16.86835 2.03207 16.60308 2.03462 16.35124 2.03717 16.11224 2.03973 15.88565 2.04228 15.67082 2.04483 15.46767 2.04738 15.27553 2.04994 15.09391 2.05249 14.92235 2.05504 14.76029 2.0576 14.60762 2.06015 14.4638 2.0627 14.32836 2.06526 14.20124 2.06781 14.08201 2.07036 13.9704 2.07291 13.86616 2.07547 13.76898 2.07802 13.67884 2.08057 13.59548 2.08312 13.51873 2.08568 13.44838 2.08823 13.38445 2.09078 13.32676 2.09334 13.27521 2.09589 13.22968 2.09844 13.19021 2.10099 13.15668 2.10355 13.12908 2.1061 13.10737 2.10865 13.09154 2.11121 13.08161 2.11376 13.07758 2.11631 13.07949 2.11887 13.08738 2.12142 13.10129 2.12397 13.1213 2.12652 13.14748 2.12908 13.17996 2.13163 13.21879 2.13418 13.26413 2.13673 13.3161 2.13929 13.37494 2.14184 13.44069 2.14439 13.51361 2.14694 13.5939 2.1495 13.68189 2.15205 13.77767 2.1546 13.88159 2.15716 13.99396 2.15971 14.11512 2.16226 14.24555 2.16482 14.38541 2.16737 14.53525 2.16992 14.69569 2.17247 14.86693 2.17503 15.04968 2.17758 15.24453 2.18013 15.45212 2.18269 15.67338 2.18524 15.90863 2.18779 16.15886 2.19034 16.42494 2.1929 16.70804 2.19545 17.00854 2.198 17.32768 2.20055 17.66644 2.20311 18.02613 2.20566 18.40696 2.20821 18.81007 2.21077 19.23609 2.21332 19.68542 2.21587 20.15859 2.21843 20.65429 2.22098 21.17203 2.22353 21.71077 2.22608 22.26718 2.22864 22.83885 2.23119 23.42223 2.23374 24.01347 2.2363 24.60932 2.23885 25.2053 2.2414 25.79969 2.24395 26.3917 2.24651 26.983 2.24906 27.57547 2.25161 28.17463 2.25416 28.78691 2.25672 29.42048 2.25927 30.08222 2.26182 30.78098 2.26438 31.52483 2.26693 32.32149 2.26948 33.17908 2.27204 34.10283 2.27459 35.10012 2.27714 36.17847 2.27969 37.34223 2.28225 38.59901 2.2848 39.95575 2.28735 41.41983 2.28991 43.00086 2.29246 44.70453 2.29501 46.54192 2.29756 48.52365 2.30012 50.66362 2.30267 52.97064 2.30522 55.4611 2.30777 58.1509 2.31033 61.06058 2.31288 64.20388 2.31543 67.60491 2.31799 71.28717 2.32054 75.2764 2.32309 79.60507 2.32564 84.29522 2.3282 89.38372 2.33075 94.91118 2.3333 100.90376 2.33586 107.40485 2.33841 114.45314 2.34096 122.08643 2.34352 130.34815 2.34607 139.25187 2.34862 148.82604 2.35117 159.0777 2.35373 170.00536 2.35628 181.54849 2.35883 193.64315 2.36138 206.17101 2.36394 218.97351 2.36649 231.79456 2.36904 244.3526 2.3716 256.29395 2.37415 267.21728 2.3767 276.70456 2.37925 284.31832 2.38181 289.69788 2.38436 292.56339 2.38691 292.75214 2.38947 290.2563 2.39202 285.21059 2.39457 277.8785 2.39713 268.60925 2.39968 257.83496 2.40223 245.97505 2.40478 233.43661 2.40734 220.56936 2.40989 207.70245 2.41244 195.06427 2.41499 182.83503 2.41755 171.12972 2.4201 160.05184 2.42265 149.63382 2.42521 139.89179 2.42776 130.82127 2.43031 122.39539 2.43286 114.60195 2.43542 107.39789 2.43797 100.73933 2.44052 94.60042 2.44308 88.93585 2.44563 83.70831 2.44818 78.88224 2.45074 74.42007 2.45329 70.29939 2.45584 66.48695 2.45839 62.95637 2.46095 59.6804 2.4635 56.64335 2.46605 53.82184 2.4686 51.19758 2.47116 48.7517 2.47371 46.47389 2.47626 44.348 2.47881 42.36162 2.48137 40.50349 2.48392 38.76174 2.48647 37.13043 2.48903 35.59937 2.49157 34.16494 2.49414 32.80531 2.49668 31.53764 2.49924 30.3312 2.50178 29.20412 2.50434 28.1294 2.50688 27.12346 2.50945 26.16247 2.51201 25.25276 2.51455 24.399 2.51712 23.58125 2.51966 22.8125 2.52222 22.07498 2.52476 21.38055 2.52733 20.7133 2.52987 20.08408 2.53243 19.47861 2.53497 18.90684 2.53754 18.35588 2.54008 17.83488 2.54264 17.33218 2.54518 16.85622 2.54775 16.3964 2.55029 15.9605 2.55285 15.5389 2.55539 15.13877 2.55795 14.75133 2.56049 14.38323 2.56306 14.02643 2.56562 13.68384 2.56816 13.35786 2.57073 13.04142 2.57327 12.74005 2.57583 12.44723 2.57837 12.16812 2.58094 11.89671 2.58348 11.63778 2.58604 11.38581 2.58858 11.14525 2.59115 10.91097 2.59369 10.68716 2.59625 10.46905 2.59879 10.26056 2.60136 10.05726 2.6039 9.86281 2.60646 9.67311 2.609 9.49157 2.61156 9.3144 2.6141 9.14479 2.61667 8.97919 2.61923 8.81908 2.62177 8.66574 2.62434 8.51598 2.62688 8.37252 2.62944 8.2324 2.63198 8.09818 2.63455 7.96709 2.63709 7.84153 2.63965 7.71892 2.64219 7.60154 2.64476 7.48696 2.6473 7.37731 2.64986 7.27036 2.6524 7.16811 2.65497 7.06846 2.6575 6.97331 2.66007 6.88071 2.66261 6.79244 2.66517 6.70671 2.66771 6.62517 2.67028 6.54619 2.67284 6.47058 2.67538 6.39904 2.67795 6.33016 2.68049 6.26531 2.68305 6.20327 2.68559 6.14527 2.68816 6.09026 2.6907 6.03937 2.69326 5.99171 2.6958 5.94832 2.69837 5.90848 2.70091 5.87312 2.70347 5.84173 2.70601 5.81512 2.70857 5.79299 2.71111 5.77605 2.71368 5.76424 2.71622 5.75812 2.71878 5.75791 2.72132 5.76402 2.72389 5.77697 2.72645 5.79719 2.72899 5.82483 2.73156 5.86093 2.7341 5.90524 2.73666 5.95908 2.7392 6.02179 2.74177 6.09488 2.74431 6.17705 2.74687 6.2698 2.74941 6.37092 2.75198 6.48151 2.75452 6.59804 2.75708 6.72073 2.75962 6.8444 2.76218 6.9678 2.76472 7.08414 2.76729 7.19053 2.76983 7.27941 2.77239 7.34689 2.77493 7.38659 2.7775 7.39519 2.78006 7.36954 2.7826 7.30967 2.78517 7.21564 2.78771 7.09225 2.79027 6.9415 2.79281 6.77155 2.79538 6.58467 2.79792 6.3899 2.80048 6.18836 2.80302 5.98812 2.80559 5.78867 2.80813 5.59641 2.81069 5.40943 2.81323 5.23253 2.81579 5.06295 2.81833 4.90427 2.8209 4.75338 2.82344 4.61299 2.826 4.48 2.82854 4.35655 2.83111 4.23972 2.83367 4.13024 2.83621 4.02855 2.83878 3.93214 2.84132 3.84242 2.84388 3.75717 2.84642 3.67763 2.84899 3.60183 2.85153 3.53089 2.85409 3.46308 2.85663 3.39943 2.8592 3.3384 2.86173 3.28092 2.8643 3.22565 2.86684 3.17344 2.8694 3.12308 2.87194 3.07538 2.87451 3.02924 2.87705 2.98541 2.87961 2.9429 2.88215 2.90243 2.88472 2.86308 2.88728 2.82517 2.88982 2.78894 2.89239 2.7536 2.89493 2.71977 2.89749 2.6867 2.90003 2.65498 2.9026 2.62393 2.90514 2.59409 2.9077 2.56483 2.91024 2.53666 2.9128 2.509 2.91534 2.48234 2.91791 2.45612 2.92045 2.43082 2.92301 2.4059 2.92555 2.38183 2.92812 2.35809 2.93066 2.33513 2.93322 2.31248 2.93576 2.29054 2.93833 2.26887 2.94089 2.24767 2.94343 2.22711 2.946 2.20677 2.94854 2.18704 2.9511 2.16751 2.95364 2.14854 2.95621 2.12975 2.95875 2.11149 2.96131 2.0934 2.96385 2.0758 2.96641 2.05835 2.96895 2.04137 2.97152 2.02453 2.97406 2.00813 2.97662 1.99184 2.97916 1.97598 2.98173 1.96023 2.98427 1.94488 2.98683 1.92963 2.98937 1.91476 2.99194 1.89998 2.9945 1.88542 2.99704 1.87123 2.99961 1.8571 3.00215 1.84332 -- Frequencies and Integrated Intensities 0.55773 4.44 1.18681 75.702 1.41446 88.695 1.45833 92.661 1.73379 302.469 1.81744 98.238 1.8336 44.511 1.99413 1.767 2.24387 2.904 2.38586 236.244 2.77972 3.093 3.14558 113.355 -- 300 K DFT Simulation 0 0.77425 0.00255 0.77694 0.00511 0.77964 0.00766 0.78236 0.01021 0.78509 0.01276 0.78784 0.01532 0.79061 0.01787 0.7934 0.02042 0.7962 0.02298 0.79902 0.02553 0.80185 0.02808 0.80471 0.03063 0.80758 0.03319 0.81047 0.03574 0.81338 0.03829 0.81631 0.04085 0.81926 0.0434 0.82222 0.04595 0.82521 0.0485 0.82821 0.05106 0.83124 0.05361 0.83428 0.05616 0.83734 0.05872 0.84043 0.06127 0.84353 0.06382 0.84666 0.06637 0.8498 0.06893 0.85297 0.07148 0.85616 0.07403 0.85937 0.07659 0.8626 0.07914 0.86585 0.08169 0.86913 0.08424 0.87243 0.0868 0.87575 0.08935 0.8791 0.0919 0.88247 0.09446 0.88586 0.09701 0.88928 0.09956 0.89272 0.10211 0.89619 0.10467 0.89968 0.10722 0.9032 0.10977 0.90674 0.11233 0.91031 0.11488 0.9139 0.11743 0.91753 0.11998 0.92118 0.12254 0.92485 0.12509 0.92856 0.12764 0.93229 0.1302 0.93605 0.13275 0.93984 0.1353 0.94366 0.13785 0.94751 0.14041 0.95139 0.14296 0.9553 0.14551 0.95924 0.14807 0.96322 0.15062 0.96722 0.15317 0.97126 0.15572 0.97533 0.15828 0.97944 0.16083 0.98358 0.16338 0.98775 0.16594 0.99196 0.16849 0.9962 0.17104 1.00048 0.17359 1.0048 0.17615 1.00915 0.1787 1.01355 0.18125 1.01798 0.18381 1.02245 0.18636 1.02696 0.18891 1.03151 0.19146 1.0361 0.19402 1.04074 0.19657 1.04541 0.19912 1.05013 0.20168 1.0549 0.20423 1.05971 0.20678 1.06457 0.20933 1.06947 0.21189 1.07442 0.21444 1.07942 0.21699 1.08447 0.21955 1.08957 0.2221 1.09472 0.22465 1.09992 0.2272 1.10517 0.22976 1.11049 0.23231 1.11585 0.23486 1.12128 0.23742 1.12676 0.23997 1.1323 0.24252 1.1379 0.24507 1.14356 0.24763 1.14928 0.25018 1.15507 0.25273 1.16093 0.25529 1.16685 0.25784 1.17285 0.26039 1.17891 0.26294 1.18504 0.2655 1.19124 0.26805 1.19753 0.2706 1.20389 0.27316 1.21033 0.27571 1.21685 0.27826 1.22346 0.28082 1.23014 0.28337 1.23692 0.28592 1.24378 0.28847 1.25074 0.29103 1.25779 0.29358 1.26494 0.29613 1.27218 0.29869 1.27954 0.30124 1.28699 0.30379 1.29455 0.30634 1.30222 0.3089 1.31001 0.31145 1.31791 0.314 1.32593 0.31655 1.33408 0.31911 1.34236 0.32166 1.35076 0.32421 1.3593 0.32677 1.36798 0.32932 1.37681 0.33187 1.38578 0.33442 1.3949 0.33698 1.40418 0.33953 1.41364 0.34208 1.42325 0.34464 1.43304 0.34719 1.443 0.34974 1.45316 0.3523 1.4635 0.35485 1.47404 0.3574 1.48479 0.35995 1.49576 0.36251 1.50693 0.36506 1.51834 0.36761 1.52998 0.37017 1.54187 0.37272 1.55401 0.37527 1.5664 0.37782 1.57907 0.38038 1.59203 0.38293 1.60527 0.38548 1.61881 0.38803 1.63267 0.39059 1.64686 0.39314 1.66138 0.39569 1.67625 0.39825 1.69148 0.4008 1.7071 0.40335 1.7231 0.40591 1.7395 0.40846 1.75633 0.41101 1.77359 0.41356 1.79132 0.41612 1.8095 0.41867 1.82817 0.42122 1.84734 0.42378 1.86705 0.42633 1.88729 0.42888 1.90807 0.43143 1.92944 0.43399 1.95142 0.43654 1.974 0.43909 1.9972 0.44164 2.02105 0.4442 2.0456 0.44675 2.0708 0.4493 2.0967 0.45186 2.12331 0.45441 2.15068 0.45696 2.17875 0.45952 2.20756 0.46207 2.23711 0.46462 2.26742 0.46717 2.29849 0.46973 2.33027 0.47228 2.36276 0.47483 2.39596 0.47739 2.42985 0.47994 2.46435 0.48249 2.49943 0.48504 2.53504 0.4876 2.57115 0.49015 2.60762 0.4927 2.64437 0.49525 2.68133 0.49781 2.71839 0.50036 2.75537 0.50291 2.79215 0.50547 2.82858 0.50802 2.86452 0.51057 2.89974 0.51312 2.93407 0.51568 2.96732 0.51823 2.99929 0.52078 3.02983 0.52334 3.05866 0.52589 3.08564 0.52844 3.11059 0.531 3.13337 0.53355 3.15379 0.5361 3.17174 0.53865 3.18715 0.54121 3.19995 0.54376 3.21009 0.54631 3.21756 0.54886 3.22241 0.55142 3.22469 0.55397 3.22449 0.55652 3.22191 0.55908 3.21711 0.56163 3.21023 0.56418 3.20146 0.56673 3.19099 0.56929 3.179 0.57184 3.1657 0.57439 3.15127 0.57695 3.13593 0.5795 3.11988 0.58205 3.10328 0.58461 3.08629 0.58716 3.06912 0.58971 3.05189 0.59226 3.03474 0.59482 3.01777 0.59737 3.00113 0.59992 2.9849 0.60247 2.96917 0.60503 2.95398 0.60758 2.93943 0.61013 2.92556 0.61269 2.9124 0.61524 2.89999 0.61779 2.88837 0.62034 2.87754 0.6229 2.86752 0.62545 2.85832 0.628 2.84993 0.63056 2.84237 0.63311 2.83563 0.63566 2.8297 0.63822 2.82456 0.64077 2.82022 0.64332 2.81666 0.64587 2.81386 0.64843 2.81182 0.65098 2.81051 0.65353 2.80992 0.65608 2.81004 0.65864 2.81085 0.66119 2.81233 0.66374 2.81447 0.66629 2.81726 0.66885 2.82068 0.6714 2.82471 0.67395 2.82934 0.67651 2.83456 0.67906 2.84035 0.68161 2.84672 0.68417 2.85362 0.68672 2.86107 0.68927 2.86905 0.69182 2.87755 0.69438 2.88655 0.69693 2.89605 0.69948 2.90604 0.70204 2.91653 0.70459 2.92748 0.70714 2.9389 0.70969 2.95078 0.71225 2.96313 0.7148 2.97591 0.71735 2.98915 0.7199 3.00282 0.72246 3.01695 0.72501 3.03149 0.72756 3.04647 0.73012 3.06187 0.73267 3.0777 0.73522 3.09397 0.73778 3.11064 0.74033 3.12773 0.74288 3.14524 0.74543 3.16319 0.74799 3.18154 0.75054 3.20031 0.75309 3.21949 0.75565 3.23912 0.7582 3.25915 0.76075 3.2796 0.7633 3.30047 0.76586 3.3218 0.76841 3.34353 0.77096 3.36569 0.77351 3.38829 0.77607 3.41135 0.77862 3.43483 0.78117 3.45875 0.78373 3.48313 0.78628 3.50796 0.78883 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12.87367 2.62688 12.75035 2.62944 12.63113 2.63198 12.51823 2.63455 12.40933 2.63709 12.30648 2.63965 12.20758 2.64219 12.11447 2.64476 12.02528 2.6473 11.94166 2.64986 11.86192 2.6524 11.78758 2.65497 11.71712 2.6575 11.65189 2.66007 11.59057 2.66261 11.53432 2.66517 11.48203 2.66771 11.4347 2.67028 11.39139 2.67284 11.35258 2.67538 11.31859 2.67795 11.28875 2.68049 11.26365 2.68305 11.24282 2.68559 11.22669 2.68816 11.21495 2.6907 11.20788 2.69326 11.20536 2.6958 11.20748 2.69837 11.21432 2.70091 11.22579 2.70347 11.24218 2.70601 11.2632 2.70857 11.28933 2.71111 11.32012 2.71368 11.35622 2.71622 11.397 2.71878 11.44332 2.72132 11.49434 2.72389 11.55113 2.72645 11.61327 2.72899 11.68016 2.73156 11.75316 2.7341 11.83092 2.73666 11.91504 2.7392 12.00394 2.74177 12.09944 2.74431 12.19975 2.74687 12.3069 2.74941 12.4189 2.75198 12.53802 2.75452 12.66204 2.75708 12.79347 2.75962 12.92989 2.76218 13.07409 2.76472 13.22341 2.76729 13.38093 2.76983 13.54378 2.77239 13.71536 2.77493 13.89255 2.7775 14.0791 2.78006 14.27358 2.7826 14.47431 2.78517 14.68555 2.78771 14.90357 2.79027 15.13302 2.79281 15.36985 2.79538 15.61912 2.79792 15.87642 2.80048 16.14724 2.80302 16.42674 2.80559 16.72083 2.80813 17.02421 2.81069 17.34322 2.81323 17.67203 2.81579 18.0174 2.81833 18.37289 2.8209 18.74568 2.82344 19.12868 2.826 19.52944 2.82854 19.94015 2.83111 20.3687 2.83367 20.81085 2.83621 21.26171 2.83878 21.72952 2.84132 22.20448 2.84388 22.69494 2.84642 23.19025 2.84899 23.69874 2.85153 24.20896 2.85409 24.72904 2.85663 25.24677 2.8592 25.76993 2.86173 26.28573 2.8643 26.80135 2.86684 27.30365 2.8694 27.79908 2.87194 28.27444 2.87451 28.73528 2.87705 29.16881 2.87961 29.57959 2.88215 29.95573 2.88472 30.30074 2.88728 30.60704 2.88982 30.86877 2.89239 31.0879 2.89493 31.25745 2.89749 31.37845 2.90003 31.44682 2.9026 31.46271 2.90514 31.42524 2.9077 31.33372 2.91024 31.19061 2.9128 30.99438 2.91534 30.75067 2.91791 30.45706 2.92045 30.12204 2.92301 29.74225 2.92555 29.32851 2.92812 28.87644 2.93066 28.39864 2.93322 27.88965 2.93576 27.36324 2.93833 26.81292 2.94089 26.2475 2.94343 25.6762 2.946 25.09117 2.94854 24.50683 2.9511 23.91456 2.95364 23.32844 2.95621 22.73929 2.95875 22.16059 2.96131 21.58281 2.96385 21.0187 2.96641 20.45854 2.96895 19.91432 2.97152 19.37628 2.97406 18.8556 2.97662 18.34266 2.97916 17.84784 2.98173 17.36174 2.98427 16.89398 2.98683 16.43548 2.98937 15.99516 2.99194 15.56429 2.9945 15.14713 2.99704 14.74735 2.99961 14.35688 3.00215 13.98304 3.00471 13.6182 3.00725 13.26913 -- 300 K Frequencies and Positions 0.54288 1.275 1.21824 28.5 1.25094 12.375 1.43902 13.5 1.4984 48.225 1.75922 38.55 1.78008 23.7 2.00108 6.225 2.05372 0.75 2.24204 30 2.34843 1.35 2.90362 25.125