NIST 07011508353D 1 1.00000 -272.68601 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 17 16 0 0 0 0 0 0 0 0999 V2000 1.4345 2.7258 1.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1479 2.6383 2.5484 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9718 1.2549 3.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6229 2.9524 2.3776 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4379 3.5643 0.9303 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3808 0.9958 4.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2615 3.9648 2.9629 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7882 2.0358 0.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7078 3.3759 3.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3710 0.4309 2.5532 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1741 2.2793 1.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0353 3.5806 -0.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0554 4.2677 1.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9698 1.7876 4.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2844 -0.0186 4.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3219 4.1403 2.8017 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7493 4.6585 3.6265 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 1 8 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 3 6 2 0 0 0 0 3 10 1 0 0 0 0 4 7 2 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 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 > 26456-63-3 > B3LYP/6-31G* > 0.1889 debye > -272.686005473 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 71.2001 0.0003 73.3660 0.0002 109.3478 0.0000 202.5479 0.0694 270.5878 0.6330 271.8168 0.6319 428.0136 1.5339 428.8080 1.5552 485.9624 0.3747 597.4361 0.0002 705.2268 26.6704 705.5342 26.8826 878.0034 0.1401 934.0134 2.1635 937.2919 54.3488 938.1094 55.4210 981.5158 3.6824 982.1554 3.8479 1028.7983 0.1254 1034.4965 17.6147 1035.1477 18.0009 1109.5029 0.5609 1109.9241 0.5625 1207.6123 1.6316 1294.6359 5.0435 1295.6014 5.0414 1334.4691 0.0868 1334.8196 0.0827 1348.4746 4.8258 1470.6535 4.6063 1475.4765 0.1735 1476.1486 0.1939 1721.0003 8.1678 1721.2586 8.1786 1737.2594 4.7663 3057.5540 7.7746 3137.5057 0.3946 3137.6409 0.3716 3145.6343 60.8164 3158.4578 9.8817 3158.6861 10.0039 3159.8149 0.2935 3235.9115 13.0063 3236.0153 12.8045 3236.7087 32.9654 > 2.43123 GHz 2.42880 GHz 1.38770 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$