NIST 07271421143D 1 1.00000 -444.84706 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 26 26 0 0 0 0 0 0 0 0999 V2000 6.6856 3.8779 -1.8850 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2511 2.9236 -0.9335 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2881 1.7881 -0.6371 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4781 5.0901 -2.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7570 0.4778 -0.4896 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9175 2.0340 -0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8524 4.8418 -2.7805 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6390 6.0602 -2.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8821 -0.5654 -0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0405 0.9936 -0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5197 -0.3099 -0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5023 3.4043 -2.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4551 3.4813 -0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2195 2.4922 -1.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6451 5.5457 -1.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8175 0.2716 -0.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5511 3.0475 -0.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4038 5.7815 -2.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4746 4.1710 -2.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7336 4.3907 -3.7748 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1608 7.0134 -3.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6771 6.2522 -2.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4393 5.6418 -3.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2646 -1.5770 -0.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9797 1.1999 -0.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8354 -1.1203 0.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 4 1 0 2 3 1 0 4 7 1 0 4 8 1 0 3 5 1 0 5 9 2 0 9 11 1 0 11 10 2 0 10 6 1 0 3 6 2 0 1 12 1 0 2 13 1 0 2 14 1 0 4 15 1 0 5 16 1 0 6 17 1 0 7 18 1 0 7 19 1 0 7 20 1 0 8 21 1 0 8 22 1 0 8 23 1 0 9 24 1 0 10 25 1 0 11 26 1 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. > 2014-07-27 > 102-97-6 > B3LYP/6-31G* > 0.9886 debye > -444.847064721 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 30.9936 0.1528 47.2754 0.5708 89.4934 0.0845 129.7264 1.8523 215.7405 0.9410 228.6492 0.3231 246.2493 0.9283 263.3828 0.3425 305.2399 0.5806 404.8003 0.1484 419.1784 0.3627 440.0352 1.4557 460.7604 2.8076 517.9599 6.8529 604.5329 0.8190 635.8554 0.1761 712.3903 14.0472 751.7347 59.1096 779.9910 50.6641 820.2563 5.5046 865.1620 5.4101 866.8087 3.7197 924.0004 3.5727 936.4082 1.4588 948.9631 1.0397 962.2818 1.2940 972.9629 0.5329 995.6464 3.2393 1013.4935 8.3965 1019.4454 3.4757 1057.9889 7.3394 1108.3219 12.1822 1126.3827 18.4181 1152.8023 17.5442 1189.1211 4.0445 1191.3641 0.2179 1205.4849 47.8418 1209.7221 3.8884 1230.5040 0.8169 1278.9631 3.8791 1332.6918 20.0535 1363.5732 2.4166 1368.5432 9.1116 1378.1059 13.3141 1417.6098 7.9415 1430.5452 10.9295 1443.1444 7.7655 1500.4315 10.3718 1502.8971 29.2139 1515.6201 0.7517 1518.5291 2.5391 1534.0871 4.5449 1537.3351 8.9419 1539.6025 21.1206 1546.8478 7.0025 1645.0027 0.5334 1665.6738 4.4677 2955.5460 57.3549 3021.8005 0.5609 3026.0863 41.1393 3037.1126 20.4534 3043.7170 36.5689 3099.6968 5.1866 3108.7940 74.2059 3117.4316 39.5644 3134.6628 28.6038 3170.5966 9.3200 3180.5116 0.9295 3191.1423 33.4908 3204.0996 33.4987 3215.1564 8.1262 3469.1251 0.6530 > 2.95574 GHz 0.48368 GHz 0.42901 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$