NIST 07061520283D 1 1.00000 -463.30606 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 22 23 0 0 0 0 0 0 0 0999 V2000 -2.9429 -0.6554 0.8399 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5545 -0.5288 0.8511 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9076 0.4131 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7004 1.2249 -0.7958 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0889 1.1000 -0.8067 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7169 0.1588 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5721 0.5469 0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1844 1.8079 -0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5727 1.9340 -0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3814 0.8011 0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7881 -0.4586 0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3997 -0.5838 0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9492 -1.5712 0.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4213 -1.3858 1.4873 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9639 -1.1490 1.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2205 1.9419 -1.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6805 1.7335 -1.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7991 0.0606 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5643 2.6982 -0.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0232 2.9207 -0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4637 0.8990 0.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4077 -1.3484 0.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 3 7 1 0 0 0 0 3 2 2 0 0 0 0 4 3 1 0 0 0 0 5 4 2 0 0 0 0 5 6 1 0 0 0 0 6 1 2 0 0 0 0 7 12 2 0 0 0 0 8 9 2 0 0 0 0 8 7 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 22 1 0 0 0 0 12 11 1 0 0 0 0 12 13 1 0 0 0 0 16 4 1 0 0 0 0 17 5 1 0 0 0 0 18 6 1 0 0 0 0 19 8 1 0 0 0 0 20 9 1 0 0 0 0 21 10 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. > 2015-07-06 > 92-52-4 > B3LYP/6-31G* > 0.0023 debye > -463.306058566 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 70.3260 0.0002 95.5320 0.5685 129.0842 0.0604 270.5757 0.0217 314.9881 0.0000 372.8200 0.0984 415.9107 0.3341 422.9833 0.0005 500.6368 4.4237 559.8163 1.5561 623.6903 7.9897 628.5957 0.0040 641.0136 0.0292 714.3680 12.3927 715.0375 23.8370 755.8589 71.0114 757.1651 0.0734 797.0135 5.2982 860.5392 0.4845 862.2514 0.0489 920.9194 2.8060 938.1713 0.8742 968.3687 0.7495 971.1469 0.0103 995.2812 0.1986 995.5995 0.0700 1014.7057 0.4619 1019.5218 0.0001 1027.3334 4.8828 1061.8815 0.0008 1074.2758 2.1352 1111.3137 6.0018 1115.9487 0.3537 1192.8471 0.0009 1193.6711 0.0750 1213.3632 0.5854 1221.2728 0.0004 1311.6821 0.0182 1314.8713 2.5859 1347.7685 0.0002 1364.1700 0.0691 1373.9921 0.8528 1477.4407 7.2914 1506.6492 1.1246 1534.4724 28.6632 1556.4378 0.0020 1628.2447 4.1778 1643.4449 0.1101 1661.5914 0.0005 1663.8511 11.8249 3179.5295 8.8222 3180.5097 0.0165 3185.0948 0.0182 3188.0651 8.3596 3194.9962 32.3754 3199.0562 0.1007 3201.0424 10.4339 3204.4860 57.9679 3210.1432 41.9355 3211.7915 0.0617 > 2.85939 GHz 0.54553 GHz 0.47453 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$