NIST 07031516323D 1 1.00000 -849.22486 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 40 43 0 0 0 0 0 0 0 0999 V2000 0.8714 2.6395 2.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0828 1.9256 2.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2783 2.4844 2.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8824 3.9030 2.7335 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0975 4.5099 3.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3242 3.7836 3.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1215 5.8193 3.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5470 4.4067 3.4224 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5102 5.6856 3.9418 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8667 3.7131 3.2828 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2994 6.4160 4.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3332 7.8091 4.6731 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8776 1.2402 6.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1420 0.6325 5.9361 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9582 1.0390 4.9049 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4520 2.2366 5.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2668 2.6746 4.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5515 2.0650 4.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3925 2.5022 2.9517 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0071 3.5065 2.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7301 4.1036 2.2783 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8971 3.9797 0.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0659 2.1888 1.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0690 0.9309 1.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2042 1.9329 2.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0442 4.4602 2.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1795 6.3542 3.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4430 6.1485 4.2563 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7522 7.8086 5.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3309 8.2454 4.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9603 8.4779 4.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2398 0.9194 6.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4674 -0.1527 6.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9340 0.5804 4.7609 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4826 2.7009 5.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3638 2.0260 2.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4168 4.8925 1.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1345 5.0465 1.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4101 3.8527 -0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8415 3.4270 0.9458 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 23 1 0 0 0 0 2 1 2 0 0 0 0 2 24 1 0 0 0 0 3 2 1 0 0 0 0 3 25 1 0 0 0 0 4 5 2 0 0 0 0 4 26 1 0 0 0 0 5 7 1 0 0 0 0 6 3 2 0 0 0 0 6 5 1 0 0 0 0 7 11 2 0 0 0 0 7 27 1 0 0 0 0 8 6 1 0 0 0 0 8 10 1 0 0 0 0 9 8 2 0 0 0 0 9 28 1 0 0 0 0 10 21 1 0 0 0 0 11 9 1 0 0 0 0 11 12 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 16 2 0 0 0 0 13 32 1 0 0 0 0 14 13 1 0 0 0 0 14 33 1 0 0 0 0 15 14 2 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 17 10 2 0 0 0 0 17 18 1 0 0 0 0 18 15 1 0 0 0 0 19 18 2 0 0 0 0 19 36 1 0 0 0 0 20 19 1 0 0 0 0 20 22 1 0 0 0 0 21 20 2 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 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. > 2015-07-03 > 34042-82-5 > B3LYP/6-31G* > 0.5768 debye > -849.224863672 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 16.9917 0.0042 55.1957 0.0979 56.3637 0.1354 85.2541 0.4545 90.3643 0.5052 115.4340 0.2796 118.3960 0.1570 173.1990 0.7791 173.5920 0.5453 190.3447 0.0112 223.6498 0.4371 224.2812 0.3137 267.2160 1.6000 304.3232 0.0221 309.2640 0.0001 320.4242 0.5059 426.5338 0.0739 427.4850 2.8447 446.8400 2.8901 460.5904 1.5151 471.5530 1.3381 474.7257 2.6676 515.6738 0.0898 518.1489 0.0039 527.6400 3.0915 530.6199 0.4626 607.9805 3.1730 612.9944 1.2755 637.2060 5.9238 648.6607 1.2607 662.8010 0.0261 672.8254 0.0025 721.6509 4.5703 757.7004 4.7574 766.3656 31.0564 767.9925 13.3281 787.4398 4.7982 800.4263 7.0012 806.2305 5.5175 868.6086 8.8207 869.2748 4.9524 878.9462 0.2044 892.2070 19.8467 896.4905 10.3274 903.9725 4.1268 916.9717 0.1751 921.3096 0.2134 956.4685 1.7420 956.7934 1.0117 977.9512 1.6069 988.3139 0.1455 988.4815 0.0544 1007.8486 0.9886 1026.7605 2.6473 1036.6656 5.8368 1057.0293 3.9664 1059.4627 4.4026 1076.5870 3.5718 1076.9292 3.2348 1081.6505 1.0086 1159.1930 0.4868 1165.7678 0.1022 1189.2074 3.9235 1193.4053 0.2391 1210.2632 0.5156 1210.4460 0.1970 1235.6958 0.4731 1252.0382 0.5783 1255.3421 0.5730 1278.4272 0.8202 1296.9544 4.6131 1333.5948 0.6045 1383.7278 2.5137 1389.9787 7.4316 1407.6586 2.4962 1410.7504 0.4366 1419.4574 6.0869 1439.4884 2.7615 1443.6518 0.3184 1451.1094 1.6595 1457.7413 1.8940 1463.8324 20.7586 1499.9893 0.0347 1500.6150 0.0729 1512.5060 6.1908 1513.4783 5.9951 1524.3040 7.2728 1525.6612 0.3196 1558.0596 5.8051 1560.9564 5.9255 1628.0487 3.7035 1631.2336 0.1041 1662.7271 19.6696 1663.0359 10.3199 1679.8124 9.8466 1680.8429 8.4234 3040.3171 35.7059 3040.4791 44.4454 3090.4972 19.3574 3090.6459 18.5438 3125.7179 20.2076 3125.9149 15.1961 3171.5790 12.7847 3172.6690 11.9161 3177.3444 12.0575 3177.9215 9.8209 3181.1163 12.0281 3182.1947 10.0381 3189.1799 18.5381 3189.5072 14.9853 3203.5002 49.1167 3203.8404 26.8021 3218.4156 15.4099 3218.6443 11.1893 > 0.40797 GHz 0.20281 GHz 0.18294 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$