NIST 07011523363D 1 1.00000 -1000.46940 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 42 47 0 0 0 0 0 0 0 0999 V2000 3.4170 3.3868 6.3302 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2689 3.6232 5.5151 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3133 2.4603 7.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5951 4.0685 5.9997 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0337 2.9506 5.8089 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3664 4.5133 4.4381 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9373 2.0891 6.8543 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0646 1.8176 7.7056 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9463 0.9192 8.7893 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3934 2.1642 8.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6985 4.9576 4.9237 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5431 5.1913 4.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9580 5.6501 4.6152 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6148 6.1240 2.9809 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0209 6.5574 3.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1259 5.4394 5.3811 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8309 6.7998 2.6945 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2462 7.2079 3.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8603 7.6955 1.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4942 6.3744 2.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3150 6.0893 5.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3759 6.9853 4.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0216 0.6499 9.6149 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2547 1.2801 9.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7470 7.9255 0.8133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5499 7.2560 1.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4681 3.8975 6.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1742 3.1479 5.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4694 4.6645 3.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0017 1.5848 7.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9861 0.4392 8.9644 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3585 2.6333 8.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1080 4.7500 6.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3214 7.9039 2.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7735 8.2266 1.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5562 5.8689 2.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1929 5.9013 5.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3015 7.5039 3.7929 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9159 -0.0431 10.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1051 1.0743 10.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8073 8.6217 -0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6676 7.4241 0.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 6 1 0 0 0 0 3 8 1 0 0 0 0 3 10 2 0 0 0 0 4 1 1 0 0 0 0 4 27 1 0 0 0 0 5 2 1 0 0 0 0 5 28 1 0 0 0 0 6 12 2 0 0 0 0 6 29 1 0 0 0 0 7 5 2 0 0 0 0 7 30 1 0 0 0 0 8 7 1 0 0 0 0 9 8 2 0 0 0 0 9 31 1 0 0 0 0 10 24 1 0 0 0 0 10 32 1 0 0 0 0 11 4 2 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 13 11 1 0 0 0 0 14 20 1 0 0 0 0 15 13 2 0 0 0 0 15 18 1 0 0 0 0 16 13 1 0 0 0 0 16 33 1 0 0 0 0 17 14 2 0 0 0 0 17 15 1 0 0 0 0 18 22 2 0 0 0 0 18 34 1 0 0 0 0 19 17 1 0 0 0 0 19 35 1 0 0 0 0 20 26 2 0 0 0 0 20 36 1 0 0 0 0 21 16 2 0 0 0 0 21 37 1 0 0 0 0 22 21 1 0 0 0 0 22 38 1 0 0 0 0 23 9 1 0 0 0 0 23 39 1 0 0 0 0 24 23 2 0 0 0 0 24 40 1 0 0 0 0 25 19 2 0 0 0 0 25 41 1 0 0 0 0 26 25 1 0 0 0 0 26 42 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 > 215-26-9 > B3LYP/6-31G* > 0.0542 debye > -1000.46940366 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 21.5520 0.0074 35.5603 0.0169 66.4243 0.5249 76.5787 0.0053 111.0546 0.1125 121.7745 0.6255 137.7565 0.0679 204.6632 0.1139 215.9609 0.0096 247.5882 1.0248 255.8067 0.1948 286.7759 0.3419 318.3525 0.1566 342.5190 0.1739 405.9506 1.7174 413.1326 0.1935 413.8190 0.2239 431.0900 0.0763 438.0124 5.1154 467.3774 0.9265 468.2179 0.2833 492.0179 4.6681 526.2336 0.3955 533.5458 0.6782 551.7926 2.9885 567.3374 0.0095 575.2912 0.0089 579.7581 1.7621 609.2479 6.4534 632.5407 3.9002 641.4975 0.3142 677.5637 1.4286 686.2891 2.4263 716.2689 1.2941 717.2559 2.4298 727.8742 13.8034 747.2330 0.5140 756.6546 25.8775 769.6440 70.8080 775.4079 2.1241 776.4012 1.6189 779.0792 2.9340 797.8003 0.2550 801.5286 0.0241 819.8955 9.0865 846.4217 32.3792 869.2299 1.0316 871.4851 0.2251 878.3824 1.5070 888.6113 16.6611 890.2774 2.8118 926.7060 0.3394 927.0211 0.5876 939.1188 0.7454 943.7782 4.5275 971.3989 0.0014 973.1925 0.0056 978.6586 0.0198 985.1209 0.0253 1017.7340 0.1005 1022.6670 1.6424 1061.5659 2.2880 1072.6702 2.4905 1087.1827 5.0224 1096.5409 1.4386 1138.0285 0.8473 1140.0344 0.0571 1164.8184 0.2248 1185.2549 0.4139 1198.4311 0.5024 1203.0725 0.3972 1211.2468 1.4828 1237.0020 2.1841 1242.0882 0.5598 1251.0224 5.7762 1266.7341 3.8347 1278.3311 0.5655 1297.3962 1.7458 1313.3289 1.1807 1330.2056 0.5643 1343.7120 0.1067 1353.6649 2.8129 1362.2177 0.0509 1369.8146 0.3436 1383.2468 1.1529 1389.1061 1.4184 1429.4349 4.2677 1469.9897 5.3263 1475.5153 19.7614 1486.1138 18.3160 1496.0980 6.4168 1501.6066 2.7337 1512.1898 5.6238 1540.7530 10.0585 1556.1618 21.3572 1569.3329 5.9294 1613.1312 1.1045 1619.9984 0.0185 1633.1718 0.0092 1654.8584 1.1625 1663.1608 0.1845 1666.1633 0.7781 1672.6852 0.0376 1676.3514 0.7332 3176.7020 1.1371 3179.7724 4.3766 3187.0564 0.7904 3187.8523 1.2621 3189.5323 6.5372 3196.3585 33.1692 3200.8654 46.5814 3202.9354 16.3522 3204.6775 46.2735 3209.3074 1.4296 3214.2649 25.3683 3218.8528 0.3923 3224.0479 7.3056 3232.3377 30.7134 3239.4691 39.0934 3256.5739 13.9942 > 0.40495 GHz 0.13027 GHz 0.09857 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$