NIST 07121404003D 1 1.00000 -1157.25846 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 25 26 0 0 0 0 0 0 0 0999 V2000 -3.4762 0.8341 -0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0159 1.0467 0.5165 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5150 -0.0799 -1.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6251 -2.9346 -1.4788 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5609 -3.4980 -2.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3505 -1.8468 -0.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8137 -0.6265 -1.4393 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7422 -0.1234 -0.5526 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1894 -0.3800 -0.3745 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8648 0.2856 0.4022 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6974 -1.4148 -1.1398 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.2757 -2.9800 -2.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0803 -1.3006 -0.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4665 -1.2360 0.0965 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.0210 -1.8803 -1.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5847 -1.7313 -0.0461 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.2154 -0.2728 0.8169 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6215 1.3973 0.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6539 -0.3500 -1.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6355 -3.3137 -1.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7327 -4.3477 -2.8336 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0385 -1.3512 -2.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0324 -1.9354 -1.6941 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4563 -3.4316 -2.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9179 -0.4579 0.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 6 14 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 15 1 0 14 16 2 0 14 17 2 0 1 3 2 0 3 7 1 0 7 8 2 0 8 2 1 0 1 2 1 0 4 5 1 0 5 12 2 0 12 15 1 0 15 13 2 0 13 6 1 0 4 6 2 0 1 18 1 0 3 19 1 0 4 20 1 0 5 21 1 0 7 22 1 0 11 23 1 0 12 24 1 0 13 25 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. > 2014-07-12 > U307074 > B3LYP/6-31G* > 8.5879 debye > -1157.25845964 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 15.4265 0.0219 35.9336 0.6132 47.4805 2.7272 66.0788 0.3208 74.7730 1.1738 151.7223 0.9482 164.8775 0.1110 184.8764 1.6668 238.5489 0.2090 260.1038 0.8713 273.0315 16.1274 362.6551 3.4701 403.3611 0.6588 440.8597 1.4503 447.4088 3.0897 468.8281 1.2382 499.7786 55.4870 538.3106 6.8855 553.9399 0.7625 577.6752 8.4379 584.6277 12.8920 670.3174 0.9567 687.2011 8.4956 691.4142 14.7394 727.8948 56.0700 733.3884 25.4939 751.4324 43.5861 756.9389 10.5114 814.3681 17.4242 815.2281 29.3549 837.2905 2.2003 860.4861 45.9755 878.1074 5.6441 913.0761 1.4638 913.4299 0.3796 958.3646 14.0023 962.0393 6.5190 980.9447 1.2037 1015.9866 0.4473 1060.8346 20.2313 1100.8465 44.1719 1114.2842 17.7426 1121.8956 5.0297 1130.8357 27.1092 1204.4411 0.4758 1268.0264 79.6193 1278.1261 4.3733 1286.8749 242.4234 1318.1103 43.6801 1380.1406 188.6750 1399.1109 200.8260 1401.2733 82.3184 1471.3841 2.4239 1478.6390 190.1820 1529.2841 38.1469 1572.7704 253.3805 1587.1886 219.9827 1633.2281 394.5782 1649.5649 0.1826 1682.1890 1.5943 1757.9086 152.4956 3177.9985 12.3164 3205.6619 12.0605 3212.6992 12.8342 3231.6797 6.7181 3261.8025 2.8647 3268.2612 0.6020 3297.7222 23.4532 3622.5737 12.2883 > 1.13563 GHz 0.18267 GHz 0.15755 GHz > Gaussian 09, Revision D.01 > Emily Jin $$$$