NIST 06301519583D 1 1.00000 -389.50802 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 24 24 0 0 0 0 0 0 0 0999 V2000 1.9464 2.1055 2.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7012 2.9219 1.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1927 3.0498 1.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4160 0.6456 2.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4312 2.1876 1.9687 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6875 3.9011 2.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1155 2.3231 0.5901 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0574 4.0177 2.5867 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4886 2.4365 0.8181 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9647 3.2839 1.8189 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1663 2.5664 3.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5194 2.4605 0.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2564 3.9258 1.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8940 0.0947 3.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2101 0.1348 1.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4915 0.5741 2.4448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1589 1.7470 1.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1184 1.6437 2.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0794 3.2264 1.9726 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9894 4.4840 2.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7535 1.6632 -0.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4178 4.6860 3.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1853 1.8641 0.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0329 3.3759 1.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 6 2 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 8 1 0 0 0 0 6 20 1 0 0 0 0 7 3 1 0 0 0 0 7 21 1 0 0 0 0 8 10 2 0 0 0 0 8 22 1 0 0 0 0 9 7 2 0 0 0 0 9 23 1 0 0 0 0 10 9 1 0 0 0 0 10 24 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. > 2015-06-30 > 538-93-2 > B3LYP/6-31G* > 0.2333 debye > -389.508024551 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 40.6361 0.0113 69.7239 0.0179 99.8935 0.1121 229.6798 0.0127 247.5793 0.6210 254.1943 0.3601 305.3600 0.0177 350.7021 0.0809 391.3093 0.0675 417.4270 0.0255 418.5355 0.0622 508.0543 5.3201 604.3137 2.7834 636.8243 0.0273 714.8900 19.9422 754.1043 28.7008 826.5968 1.8649 832.8562 0.8647 860.4053 0.0008 898.1693 0.5734 924.4526 2.1695 940.7138 2.1045 961.8975 0.3702 965.2494 0.0391 976.7221 0.0131 992.9646 0.1082 1018.1298 0.2601 1059.4123 2.1528 1089.7994 2.4578 1137.5881 4.6861 1148.5289 1.4567 1191.9271 0.0545 1202.5373 9.7045 1214.1425 0.1968 1232.6283 0.8175 1260.5347 1.8776 1329.4303 3.7495 1358.2313 0.8339 1366.7883 0.6836 1385.8635 1.4323 1391.2544 3.3413 1429.5027 4.1297 1448.2136 4.1617 1500.5154 4.9769 1512.1062 0.9210 1519.7874 1.5411 1525.9561 2.4206 1534.2325 3.4264 1539.9286 8.1827 1546.7138 10.5972 1642.9890 1.1411 1665.1695 5.4845 3016.3835 6.7296 3026.7106 27.9638 3035.2831 31.9552 3041.0895 37.0113 3066.0197 21.3686 3097.3343 7.5556 3103.5427 62.2308 3109.1914 47.0809 3123.9598 32.9734 3170.3227 10.2934 3174.2702 5.8091 3185.9670 8.1498 3194.5714 44.9923 3207.2258 23.1322 > 3.07045 GHz 0.72273 GHz 0.66865 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$