NIST 07011512403D 1 1.00000 -704.00635 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 48 48 0 0 0 0 0 0 0 0999 V2000 4.4337 5.6117 3.7051 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9373 5.9511 3.9014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9351 4.9343 3.3896 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0111 4.4995 4.6018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0749 4.2584 4.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8260 4.6645 2.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6819 3.0604 4.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1427 3.3329 3.7893 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8976 3.7417 1.5365 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2758 1.9788 5.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0520 3.0697 2.4225 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8118 1.9281 5.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5196 1.6155 3.8658 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0377 1.3935 3.9866 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8338 2.6418 4.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3514 2.4153 4.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0937 2.0489 3.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0558 3.1383 2.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6192 5.3655 2.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9963 6.5345 3.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7469 6.9084 3.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7551 6.1328 4.9688 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1022 4.6226 4.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6741 4.6604 5.6376 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1369 4.4594 5.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4737 5.1872 1.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5958 2.9237 4.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0301 2.9050 3.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5131 2.8203 4.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8306 3.5497 0.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8672 2.1172 6.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9137 0.9977 4.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6731 2.3514 2.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1875 2.8732 5.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0843 1.1545 5.9259 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3348 2.4231 3.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0662 0.7125 3.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4104 1.0249 3.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2294 0.5890 4.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4647 3.0070 5.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6345 3.4489 3.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5264 1.6225 5.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8071 3.3253 4.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6909 1.1138 2.8154 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1411 1.8358 3.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0352 3.3353 1.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4636 4.0839 2.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6492 2.8480 1.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 3 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 3 2 0 0 0 0 5 25 1 0 0 0 0 6 9 2 0 0 0 0 6 26 1 0 0 0 0 7 10 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 5 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 8 2 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 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 > 123-01-3 > B3LYP/6-31G* > 0.1942 debye > -704.006347504 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 6.7519 0.0024 21.1414 0.0077 28.6347 0.0008 35.5590 0.0019 36.7821 0.0170 52.1509 0.0174 60.2799 0.0017 70.1390 0.0471 104.0093 0.0293 135.8919 0.3554 168.7080 0.0377 187.9239 0.1298 198.9810 0.0197 235.2653 0.1874 253.2564 0.0015 258.9740 0.1674 268.2944 0.1659 286.7301 0.0326 321.5757 0.7505 355.0690 0.1729 363.4436 0.0285 415.8368 0.0286 417.8080 0.0170 459.4126 0.2929 490.8121 2.9052 491.5427 0.4736 548.3898 0.2271 567.5113 3.6832 636.3910 0.0158 714.5385 23.1486 716.4155 2.1688 732.5407 11.8791 749.7101 9.3811 762.4902 11.9422 765.7914 9.9773 790.8379 2.7155 814.8017 0.6223 832.5755 1.0866 851.5386 1.1797 859.8591 0.4182 863.0954 0.9343 880.2587 0.4902 904.0972 1.9160 925.4740 1.4805 942.0119 0.5243 964.6370 0.7515 964.8314 0.1190 972.4248 0.0252 990.0430 2.2641 993.0427 0.2792 1016.3882 0.2886 1018.3138 0.6690 1030.6185 1.2509 1055.8854 0.3967 1061.6171 1.6336 1071.9642 0.4285 1081.1473 0.3127 1090.7803 1.8315 1104.0176 0.5963 1110.0725 0.2123 1116.7707 0.8645 1144.2956 2.5791 1149.8241 0.1622 1176.6224 0.7765 1191.8399 0.0871 1195.4306 1.1289 1214.6034 0.3687 1227.2756 2.0075 1241.0945 1.2713 1260.2913 0.9943 1277.0247 0.5542 1281.3696 0.2033 1307.7004 2.5582 1321.9896 0.5280 1333.0643 1.8944 1342.3136 2.0699 1348.6148 1.2793 1358.5967 2.9622 1359.0718 3.1396 1363.1605 4.7419 1366.7794 0.4615 1377.6124 1.0635 1396.2748 2.6532 1399.3815 3.7637 1404.5870 24.4596 1407.6988 4.7554 1409.4925 2.6411 1423.8407 0.5018 1430.2390 0.9815 1432.0690 0.8822 1442.4636 5.1558 1499.8882 4.4359 1509.7985 3.0743 1510.5835 0.1815 1512.3177 1.1294 1515.8225 5.7058 1517.8626 0.6598 1520.2641 1.1034 1521.3308 2.1513 1522.8132 0.5892 1528.9766 5.1772 1530.5047 4.9471 1534.0934 3.4713 1534.9207 8.3394 1543.3768 2.6919 1546.8832 9.5717 1642.7966 1.0268 1664.6350 5.4968 3013.2629 7.6407 3013.9232 11.3784 3015.9295 16.4348 3018.8771 37.8097 3021.8702 22.0797 3022.4283 8.6800 3028.2477 51.7575 3029.0829 24.8755 3030.3362 43.0570 3036.0743 1.6442 3036.2460 14.3863 3043.7780 18.9971 3046.2887 15.5447 3053.1267 2.3590 3053.8246 65.9634 3055.6828 18.4793 3059.4111 34.9413 3061.5297 35.5546 3068.9947 52.7504 3072.0871 60.3798 3076.9849 114.3367 3080.4314 88.2632 3102.9028 46.4204 3106.9938 51.4668 3113.7536 57.1003 3171.5017 9.7079 3174.0848 5.1442 3185.9981 8.5197 3194.6400 43.3740 3207.1767 22.5536 > 0.83081 GHz 0.11376 GHz 0.11123 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$