NIST 08091210383D 1 1.00000 -482.91842 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 27 28 0 0 0 0 0 0 0 0999 V2000 -2.1977 -0.5068 -0.9359 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3610 -0.8979 0.3049 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2815 -0.0669 -0.0280 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7047 -0.8714 1.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6589 -0.3175 -0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1159 0.6156 -1.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5634 0.3967 -1.9258 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9278 0.8847 -1.6119 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2656 -0.0625 -2.5802 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5889 1.1099 -1.2898 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2549 -0.7798 -3.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9176 -0.5499 -2.8968 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8055 0.2687 -1.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4740 -1.3901 -1.5401 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8240 -1.8483 0.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6801 -0.1035 0.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7369 -0.3941 2.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1504 -1.8788 1.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2895 -0.1478 0.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8183 -1.3724 -0.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4721 0.4533 -2.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9556 1.6506 -1.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7070 1.4527 -1.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3076 -0.2370 -2.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3329 1.8537 -0.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5070 -1.5159 -3.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1350 -1.1088 -3.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 3 5 1 0 5 6 1 0 6 7 1 0 1 2 1 0 2 4 1 0 4 3 1 0 1 3 1 0 7 12 2 0 12 11 1 0 11 9 2 0 9 8 1 0 8 10 2 0 7 10 1 0 1 13 1 0 1 14 1 0 2 15 1 0 2 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 6 22 1 0 8 23 1 0 9 24 1 0 10 25 1 0 11 26 1 0 12 27 1 0 M END > Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. > 2012-08-09 > 42525-65-5 > B3LYP/6-31G* > 0.8496 debye > -482.918421093 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 26.2905 0.1958 47.5633 0.1404 72.3942 0.1025 101.7044 0.5394 153.8944 0.4558 214.2174 2.1940 254.7022 0.3405 338.1297 0.5957 376.9389 3.9186 384.8837 0.2157 417.8236 0.0054 521.8724 9.5901 576.0029 5.5234 636.9510 0.0171 688.7813 1.8546 716.7278 24.7699 763.6323 16.1081 783.1306 12.4842 801.0602 0.1736 844.2196 2.2135 860.7674 0.1505 861.3530 0.6760 922.4517 0.7073 933.6653 6.0161 945.7064 1.7840 964.7750 0.0208 992.7740 0.1495 1002.1728 3.6210 1018.3830 0.4459 1028.3744 7.1346 1046.1584 3.1922 1059.4021 3.2388 1094.1191 15.2671 1128.7127 10.9398 1139.6369 0.5019 1156.4953 10.2842 1192.0515 0.0364 1210.4014 18.4014 1213.9468 0.2773 1226.1825 1.5381 1230.4150 15.7474 1239.7415 19.4048 1256.7279 5.8763 1282.8432 3.9882 1297.3082 0.4493 1328.7414 12.0977 1338.4983 1.9218 1360.2494 6.6632 1364.0886 14.7473 1371.5407 0.6594 1421.7452 23.3190 1501.5341 4.7521 1516.2099 2.4537 1518.1161 0.7009 1531.9817 1.3882 1534.3253 5.3773 1547.2408 11.0192 1563.1500 7.7134 1643.8480 1.0299 1665.9334 6.2209 2909.6723 57.5242 2962.5671 63.7000 2976.5785 76.1902 3044.1952 12.8353 3061.5293 30.0872 3072.2437 47.5036 3076.0071 46.9230 3094.0061 26.1284 3099.2514 49.8121 3151.5655 30.6991 3171.4562 11.0414 3173.4111 5.4736 3185.9063 8.2313 3194.7490 44.2304 3207.2387 23.8010 > 3.08679 GHz 0.36481 GHz 0.34790 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$