NIST 07091508243D 1 1.00000 -694.36374 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 32 34 0 0 0 0 0 0 0 0999 V2000 7.0193 2.6100 -0.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3795 1.7319 -0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9704 0.4043 0.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9143 0.4879 -0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5135 -1.6134 0.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0970 -0.6436 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0958 -1.3938 -0.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7401 -0.5185 -0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1552 0.8058 -0.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2065 0.7256 -0.6408 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2205 6.0425 -2.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6428 5.3655 -2.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1614 3.8534 -2.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1763 4.1243 -1.7946 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5808 2.8965 0.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1586 3.5735 -0.6129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6400 5.0856 -0.5752 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6250 4.8148 -0.9451 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6462 8.1332 -1.8366 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5948 8.2134 -2.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7055 10.3328 -2.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0612 9.4575 -2.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2878 10.5524 -2.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7043 9.5826 -2.7353 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1690 8.5347 -2.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8871 8.4511 -2.7041 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7820 6.3290 -2.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4218 7.2071 -2.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0158 1.8742 -0.6759 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4468 3.1985 -1.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3545 5.7405 -1.7099 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7855 7.0648 -2.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 2 29 2 0 0 0 0 3 4 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 12 31 2 0 0 0 0 13 14 1 0 0 0 0 14 30 2 0 0 0 0 15 16 1 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 18 31 1 0 0 0 0 19 20 1 0 0 0 0 20 32 2 0 0 0 0 20 22 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 24 22 2 0 0 0 0 25 26 1 0 0 0 0 26 24 1 0 0 0 0 27 28 1 0 0 0 0 28 26 2 0 0 0 0 29 30 1 0 0 0 0 30 16 1 0 0 0 0 31 32 1 0 0 0 0 32 28 1 0 0 0 0 M ISO 8 1 2 3 2 5 2 7 2 9 2 11 2 13 2 15 2 M ISO 6 17 2 19 2 21 2 23 2 25 2 27 2 M END > Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. > 2015-07-09 > 1718-51-0 > B3LYP/6-31G* > 0.0001 debye > -694.363736161 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 36.9684 0.1547 47.4621 0.0022 69.6004 0.0893 83.6475 0.0000 112.4859 0.0000 152.8221 0.0000 215.6784 0.0000 227.4177 0.5425 339.3235 0.0000 345.3300 0.1275 407.6098 2.8848 415.6477 1.6022 419.0036 0.0000 428.3590 0.0587 458.6860 0.0000 495.9712 8.6975 542.5232 0.0000 584.9117 3.1463 624.9728 0.0000 630.8897 0.0000 635.3456 0.1279 657.3004 0.0000 712.5744 11.1685 713.8579 40.8749 714.2076 0.1969 741.8103 0.0000 769.6049 89.0899 790.3787 0.0000 790.9793 0.0000 856.5558 0.0034 860.0268 1.8087 860.2891 0.1077 860.6481 20.1833 928.2183 0.0005 930.8212 2.4413 967.1637 2.6373 969.0329 0.0009 971.1688 0.2352 975.1406 0.0004 994.9131 0.2156 995.1468 0.0015 1016.0869 5.4926 1016.6552 0.0000 1022.3481 8.5188 1027.4872 0.0000 1053.2932 3.2309 1068.0126 0.0000 1075.9660 0.5350 1112.9277 7.0090 1113.4190 0.0081 1151.2617 2.9350 1193.1415 0.0016 1193.2402 0.0844 1214.7576 0.0002 1216.9170 1.9334 1228.3030 0.0000 1306.0934 4.6953 1313.8028 0.0003 1316.1309 0.1559 1321.5382 0.0000 1345.6576 0.0720 1354.7018 0.0000 1367.1825 0.0001 1371.1035 0.8882 1447.5995 8.0916 1488.0805 0.0000 1500.2273 5.6212 1534.8237 63.7985 1545.6381 0.0002 1569.8494 2.1886 1602.5091 0.0000 1635.6870 4.1755 1639.9079 0.0001 1660.4466 0.0062 1662.2473 20.6244 1669.4893 0.0001 3180.0006 17.2674 3180.2436 0.2651 3184.8720 0.0333 3186.5136 6.0729 3187.3219 32.0902 3189.8816 0.0554 3196.2755 0.2081 3197.6337 24.2223 3200.9546 28.4688 3202.9804 0.1170 3205.6995 65.6004 3206.6702 0.9976 3210.9624 50.1019 3211.5939 0.1246 > 1.90985 GHz 0.15815 GHz 0.14810 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$