NIST 07151403103D 1 1.00000 -287.60366 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 14 14 0 0 0 0 0 0 0 0999 V2000 2.9331 1.6956 -0.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0937 0.1974 -0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3349 -0.4245 -0.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0022 -0.6412 0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4263 -1.8112 -0.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0674 -1.9754 0.1807 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2657 -2.5416 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5370 2.2031 0.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2519 2.0840 -1.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8899 1.9908 -0.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2204 0.1744 -0.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0141 -0.2048 0.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3764 -2.3197 -0.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2998 -3.6277 0.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 5 1 0 5 7 2 0 7 6 1 0 6 4 2 0 2 4 1 0 1 8 1 0 1 9 1 0 1 10 1 0 3 11 1 0 4 12 1 0 5 13 1 0 7 14 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. > 2014-07-15 > 108-99-6 > B3LYP/6-31G* > 2.4236 debye > -287.603660046 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 41.2889 0.0168 213.8135 0.7927 337.0960 0.7427 412.8393 2.6197 468.8453 0.1045 543.1621 0.6189 642.7677 4.3493 730.2133 17.8933 805.6841 15.0854 815.8213 1.0730 945.2545 0.0245 960.2320 0.0449 993.7271 0.0170 1015.7862 0.0630 1046.8584 11.1015 1072.7988 0.6855 1078.6466 4.5144 1152.4767 6.3908 1230.0785 6.5690 1259.6231 0.7452 1307.8208 0.5971 1382.6531 2.1289 1445.6290 0.7293 1465.2721 16.3925 1515.6541 5.9400 1521.2924 18.0206 1533.2531 7.5995 1631.3134 14.3096 1653.0124 1.4930 3045.1643 26.3870 3097.8299 18.9558 3126.0259 13.4517 3157.0737 38.7237 3171.2858 11.2093 3178.7750 22.4509 3207.8280 21.1820 > 5.69438 GHz 2.57295 GHz 1.79192 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$