NIST 07011509223D 1 1.00000 -312.02471 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 20 19 0 0 0 0 0 0 0 0999 V2000 2.0902 2.1521 1.5329 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4179 1.6554 1.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9311 1.6935 0.6759 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 2.9472 2.5995 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5876 2.3015 1.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9193 1.7901 0.9384 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2269 0.4826 0.9616 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9399 2.8363 0.5483 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4295 0.6968 0.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8708 0.5969 0.6538 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0518 2.0224 -0.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0233 2.0774 1.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9188 3.3236 2.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7252 3.2351 3.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5633 3.3126 1.7143 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2081 0.1257 0.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5150 -0.2675 1.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6076 3.4082 -0.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9104 2.3876 0.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0863 3.5618 1.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 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. > 2015-07-01 > 41233-74-3 > B3LYP/6-31G* > 0.3820 debye > -312.024708497 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 44.4870 0.1985 117.1961 0.4942 122.3616 0.0971 165.9226 0.0764 180.5101 0.2857 183.3710 0.4567 280.1124 0.5725 341.2645 0.4738 414.6634 8.4658 434.0930 6.0825 529.2362 5.4166 530.2524 1.4320 557.4378 2.5702 703.4707 2.5955 725.5402 0.1473 859.1360 0.0528 890.7100 9.3705 911.9389 43.2985 915.4492 18.7678 923.5983 12.0051 990.0704 1.8919 1008.3848 2.0218 1015.2430 23.3902 1039.1596 2.7718 1048.1437 1.3963 1083.4607 0.4853 1087.8519 1.7795 1255.9198 4.8931 1273.7064 0.7295 1350.2188 0.1011 1380.1573 24.1067 1438.1882 1.4637 1439.7299 4.9770 1463.1774 0.8455 1466.1914 0.0672 1509.7526 5.4306 1510.2620 7.6616 1524.6308 4.2450 1524.7741 14.9868 1675.9542 0.1894 1704.7237 10.8463 1724.4322 5.7915 3035.3382 33.1270 3035.7251 19.1687 3083.5848 19.7621 3083.9287 26.6700 3130.1917 31.9446 3130.3930 9.8028 3144.3064 1.5569 3150.3023 39.0812 3166.1806 13.6024 3166.5986 2.6936 3245.2783 18.0554 3245.6963 13.5585 > 4.55834 GHz 0.90517 GHz 0.83125 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$