NIST 07011509243D 1 1.00000 -846.82148 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 36 40 0 0 0 0 0 0 0 0999 V2000 5.2644 2.8290 4.8182 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0776 3.5184 3.8179 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4465 3.1948 3.6746 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5159 4.5228 2.9718 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8803 1.8229 5.6472 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9076 3.0947 5.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2525 3.8793 2.6822 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0127 2.1830 4.5266 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2652 5.1737 2.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1264 1.1499 6.6099 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2713 1.5325 5.4615 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1407 2.4218 5.9846 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6473 4.8771 1.8582 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6319 3.6101 2.4792 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7643 1.4196 6.8068 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7541 2.7016 6.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4219 5.5551 0.8839 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3651 4.2840 1.5237 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9761 0.7424 7.7858 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0277 2.0309 7.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7585 5.2680 0.7147 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6464 1.0387 7.9437 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4683 4.7818 3.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3996 3.8430 4.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0606 1.9268 4.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8118 5.9345 1.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6115 0.3942 7.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7270 0.7720 6.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1343 2.8613 3.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2840 3.4597 5.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9369 6.3103 0.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4192 4.0538 1.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4527 -0.0143 8.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0269 2.2530 7.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3443 5.7929 -0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0552 0.5175 8.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 23 1 0 0 0 0 5 10 1 0 0 0 0 6 1 1 0 0 0 0 6 24 1 0 0 0 0 7 3 1 0 0 0 0 8 11 2 0 0 0 0 8 25 1 0 0 0 0 9 13 1 0 0 0 0 9 26 1 0 0 0 0 10 15 2 0 0 0 0 10 27 1 0 0 0 0 11 5 1 0 0 0 0 11 28 1 0 0 0 0 12 6 2 0 0 0 0 12 15 1 0 0 0 0 13 7 1 0 0 0 0 13 17 2 0 0 0 0 14 7 2 0 0 0 0 14 29 1 0 0 0 0 15 19 1 0 0 0 0 16 12 1 0 0 0 0 16 30 1 0 0 0 0 17 21 1 0 0 0 0 17 31 1 0 0 0 0 18 14 1 0 0 0 0 18 32 1 0 0 0 0 19 22 2 0 0 0 0 19 33 1 0 0 0 0 20 16 2 0 0 0 0 20 34 1 0 0 0 0 21 18 2 0 0 0 0 21 35 1 0 0 0 0 22 20 1 0 0 0 0 22 36 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 > 214-17-5 > B3LYP/6-31G* > 0.0300 debye > -846.821476155 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 34.5160 0.0939 58.3706 0.1093 109.9612 0.1453 115.2562 0.1223 130.7751 0.3191 198.7557 1.6781 221.9021 0.0590 248.0767 0.1033 270.1169 0.8271 286.1640 0.4397 323.7091 0.4440 390.1334 0.0437 406.6366 0.7566 432.8779 2.2242 453.5928 3.6336 481.9861 7.8488 493.3689 1.4821 497.0698 1.5465 511.2678 5.4196 529.2736 0.5961 546.3901 1.6264 560.7423 0.0310 578.2924 1.7145 588.9533 0.3396 632.9024 3.3958 648.4758 1.8857 662.6659 0.1736 704.2944 13.9276 728.4699 0.4726 737.1474 4.2213 757.3045 59.1148 766.6119 4.7481 773.6592 3.8648 789.8851 0.0869 799.7369 0.3790 822.2920 0.9366 824.3839 9.0199 836.4773 21.3461 858.8910 0.8343 877.3562 0.3748 881.9778 2.3159 884.2697 53.1372 898.8006 3.7408 910.8680 3.1502 937.2383 1.0923 941.2738 2.9465 952.1192 0.5889 958.3613 2.7322 966.1215 0.3780 985.7966 0.0881 989.4718 0.0062 1027.6453 0.5023 1041.6046 2.1602 1066.4494 3.8513 1104.1058 0.0415 1163.5810 2.0851 1178.5466 0.1591 1184.4571 1.8420 1194.2401 1.7277 1207.7317 0.6496 1210.7817 0.1773 1233.2348 2.6173 1252.0768 2.6420 1262.5819 4.2255 1291.5868 13.4768 1297.4873 0.0342 1308.8229 1.6087 1323.2417 1.8140 1364.1428 0.3338 1369.2071 0.7614 1403.3078 7.4767 1404.1508 0.0531 1416.1996 0.7596 1438.5043 0.0020 1467.7230 2.6775 1473.1418 2.4702 1480.7514 2.3319 1497.2384 1.3740 1527.1311 1.1933 1536.7016 3.9877 1571.3255 5.5976 1601.6498 4.6024 1612.2055 0.3493 1643.2965 0.5930 1656.6995 6.9355 1672.4587 1.5003 1674.6505 0.4251 1685.6921 2.9962 3174.5487 5.7039 3178.2771 4.9864 3179.6926 0.5419 3182.8644 0.4936 3184.2369 21.5507 3185.0234 2.4474 3190.9568 22.2798 3196.7092 33.1850 3206.0773 12.0279 3206.9645 39.1711 3209.7531 43.4954 3218.0759 3.7340 3230.4220 21.1415 3236.6359 28.0228 > 1.00063 GHz 0.14142 GHz 0.12391 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$