NIST 07291404563D 1 1.00000 -839.23968 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 26 28 0 0 0 0 0 0 0 0999 V2000 -0.3644 -2.4530 0.2179 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6720 -1.2506 0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0706 -0.8297 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3864 -0.2076 0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4156 0.5404 -0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1038 -1.8016 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0414 1.1626 -0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7162 -0.5971 0.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3573 1.5835 -0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7455 0.9300 -0.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8586 -3.1118 0.1092 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4457 -1.3891 -0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0746 2.1345 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7255 0.3761 0.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6648 2.7859 -0.2461 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7547 -0.0432 -0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8294 3.4447 -0.1376 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4164 1.7220 0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9478 -1.6520 0.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9770 1.9849 -0.3324 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8712 -3.2117 0.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2162 -2.1533 -0.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7649 0.0723 0.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7942 0.2606 -0.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1581 3.5446 -0.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1869 2.4862 0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 6 11 1 0 9 15 2 0 13 17 1 0 8 14 1 0 14 18 2 0 18 13 1 0 13 7 2 0 7 9 1 0 9 5 1 0 5 10 2 0 10 16 1 0 16 12 2 0 12 6 1 0 6 3 2 0 5 3 1 0 3 2 1 0 2 4 1 0 8 4 2 0 7 4 1 0 8 19 1 0 10 20 1 0 11 21 1 0 12 22 1 0 14 23 1 0 16 24 1 0 17 25 1 0 18 26 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. > 2014-07-29 > 117-12-4 > B3LYP/6-31G* > 0.0006 debye > -839.239676385 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 54.1650 2.5154 83.3848 0.5949 133.2056 0.0000 176.5943 0.5285 205.3484 0.0000 213.8148 0.4495 245.7154 0.1196 273.4052 0.0000 314.1171 0.0000 358.3654 0.0000 401.2904 0.0000 434.9439 0.0000 448.9117 35.6616 456.8980 0.0000 473.4728 14.0345 479.5629 0.9895 517.3144 0.0000 534.0084 10.2254 546.3959 2.4005 569.4287 0.0000 599.6326 0.0000 626.2048 0.5910 679.5645 0.0000 712.2106 18.4837 713.4577 0.0003 761.6331 0.0000 764.8210 3.9276 785.7257 11.4548 816.6745 253.0681 821.8419 0.0000 834.1425 0.0000 839.5931 31.2536 888.2107 46.6704 918.4458 0.0000 931.8759 0.0208 932.3268 0.0000 996.7581 0.0000 998.6628 0.9715 998.7243 0.0000 1074.8460 21.7838 1085.0455 0.0000 1111.5939 21.1292 1190.4367 0.0000 1194.7596 3.9654 1206.3197 147.1070 1227.5962 0.0000 1282.3076 0.0000 1298.9458 688.7267 1353.4751 93.9313 1376.0218 0.0000 1395.9332 0.0003 1397.1010 370.7162 1414.5797 126.6729 1433.8366 0.0000 1506.4698 111.7052 1509.2883 0.0000 1524.5955 292.1779 1529.9036 0.0000 1628.0417 0.0000 1631.8381 163.3902 1637.3374 0.0000 1661.6692 87.8661 1691.7724 345.1703 1708.5603 0.0000 3200.8737 28.3877 3200.9561 0.0002 3224.4886 12.5671 3224.5219 0.0001 3239.1171 2.9074 3239.2654 0.0000 3268.6776 0.0003 3274.5621 438.3157 > 0.79316 GHz 0.35693 GHz 0.24616 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$