NIST 07011505343D 1 1.00000 -578.85692 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 27 29 0 0 0 0 0 0 0 0999 V2000 8.3828 3.5144 1.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9774 2.9764 1.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8880 3.8266 1.2798 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7501 1.5806 1.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5608 3.3506 1.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4714 1.0798 1.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4074 4.2344 1.5181 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3544 1.9405 1.4093 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1045 3.6628 1.6384 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5120 5.6454 1.5182 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0266 1.4127 1.5313 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9499 2.2364 1.6412 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9775 4.5100 1.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3952 6.4534 1.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1136 5.8839 1.7504 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3976 4.6085 1.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8480 3.1941 0.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0254 3.1528 1.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0743 4.8959 1.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5946 0.9004 1.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3037 0.0051 1.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4855 6.1153 1.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8991 0.3327 1.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9469 1.8267 1.7332 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0066 4.0557 1.8439 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5101 7.5341 1.6283 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2388 6.5223 1.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 4 1 0 0 0 0 3 2 2 0 0 0 0 3 19 1 0 0 0 0 4 6 2 0 0 0 0 4 20 1 0 0 0 0 5 3 1 0 0 0 0 5 8 2 0 0 0 0 6 8 1 0 0 0 0 6 21 1 0 0 0 0 7 5 1 0 0 0 0 7 9 2 0 0 0 0 8 11 1 0 0 0 0 9 13 1 0 0 0 0 10 7 1 0 0 0 0 10 22 1 0 0 0 0 11 12 2 0 0 0 0 11 23 1 0 0 0 0 12 9 1 0 0 0 0 12 24 1 0 0 0 0 13 15 2 0 0 0 0 13 25 1 0 0 0 0 14 10 2 0 0 0 0 14 26 1 0 0 0 0 15 14 1 0 0 0 0 15 27 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 > 832-71-3 > B3LYP/6-31G* > 0.4747 debye > -578.856918300 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 70.1652 0.4360 78.1199 0.0001 103.3733 0.4070 178.4032 1.6059 193.1703 0.3390 244.0912 0.1186 295.6324 0.0501 339.7189 1.2692 402.3630 0.6012 417.5713 0.0225 441.1739 3.4237 455.7897 0.1786 476.5251 1.1400 521.1105 4.2012 537.6815 0.1168 565.7124 2.8740 607.7869 2.3556 641.2468 5.4113 698.2173 1.0259 724.6090 1.5593 731.6937 0.7343 759.5119 30.4265 778.8906 0.6403 800.4378 0.1805 810.9171 1.8267 854.1394 52.5157 881.2062 6.6940 889.3620 0.1982 891.5087 2.1347 906.0241 1.6821 944.2896 2.0904 959.5446 0.6784 973.0300 0.0852 985.0811 0.0200 1016.5136 3.0843 1062.3229 2.5279 1070.8075 4.0142 1075.2522 4.4753 1125.7735 0.8486 1181.9868 2.7245 1188.3109 0.5455 1197.6895 0.8811 1222.8844 3.2294 1236.4700 0.5006 1253.1170 0.3798 1279.8670 6.3283 1312.6642 0.0327 1332.1807 1.5247 1384.3280 0.1891 1395.0330 2.9159 1442.8575 1.2339 1447.5220 0.7292 1470.3605 1.4040 1473.6360 0.1067 1502.5521 9.3114 1513.6921 5.3480 1523.6394 13.0305 1561.2275 8.7291 1573.2002 2.8064 1619.0180 0.3443 1664.7194 7.5403 1676.1007 0.8276 1679.1201 10.0769 3040.6641 42.1547 3090.9773 21.0863 3125.0837 15.5757 3172.8720 6.1511 3175.9340 2.6511 3178.6312 2.0613 3188.2862 12.7296 3191.2059 28.5720 3195.6136 43.9167 3198.5673 5.3198 3206.3895 33.7749 3220.5079 24.9564 > 1.26805 GHz 0.44611 GHz 0.33069 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$