NIST 07171402243D 1 1.00000 -479.56835 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 22 22 0 0 0 0 0 0 0 0999 V2000 6.2711 1.5832 0.3248 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7858 0.5377 -0.4511 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8986 1.8332 0.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0324 1.0422 -0.4158 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5431 0.0023 -1.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9162 -0.2465 -1.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1992 0.3036 -0.4941 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8414 -0.6548 0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9794 1.1141 -1.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9708 -1.4567 1.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0480 -0.8477 0.1879 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9530 2.1900 0.9143 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5057 2.6436 0.9502 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9635 1.2365 -0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8736 -0.6140 -1.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3249 -1.0476 -1.8275 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6459 0.9461 -2.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8708 2.1806 -1.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0240 0.8199 -1.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3746 -0.8096 1.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2717 -2.1011 0.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6322 -2.0783 1.8333 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 12 1 0 0 0 0 2 7 1 0 0 0 0 2 6 2 0 0 0 0 3 13 1 0 0 0 0 4 3 1 0 0 0 0 4 14 1 0 0 0 0 5 4 2 0 0 0 0 5 15 1 0 0 0 0 6 5 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 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. > 2014-07-17 > 579-10-2 > B3LYP/6-31G* > 3.9326 debye > -479.568349879 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 17.9169 0.2724 60.7005 1.4317 99.6018 0.7244 101.2216 0.8040 116.1459 0.4569 156.2846 3.5709 261.2322 4.5598 322.3831 0.1948 401.5009 5.3601 417.4277 2.5556 424.3138 0.0439 453.3306 6.4798 566.7510 21.1809 590.0502 6.1869 631.6397 6.7099 634.3258 0.6153 715.5811 29.0182 724.3384 2.0965 790.4486 12.3333 858.5906 0.0567 932.0585 3.6799 938.8912 4.0896 971.1485 0.0345 988.8390 24.3707 999.4311 0.0224 1020.6877 0.6904 1053.4082 8.3873 1061.6583 4.8270 1104.2972 5.0444 1110.5036 26.8428 1163.2414 1.7072 1175.2562 69.9046 1192.7407 0.0316 1202.6809 1.3375 1319.3163 76.8818 1330.9926 3.8637 1357.1390 0.7368 1393.8036 128.7229 1423.1574 87.3054 1455.1146 30.4503 1494.9251 1.9598 1499.4371 11.6447 1511.5851 12.7707 1526.9144 11.4579 1537.7828 1.0186 1546.8343 64.8096 1640.9955 3.5808 1657.3253 26.3978 1773.3664 350.0075 3044.9713 49.9869 3068.5462 5.5964 3096.6381 27.3841 3130.1404 7.7555 3177.4238 12.6147 3184.8118 0.9004 3185.5013 1.7409 3192.1019 1.7495 3200.6724 17.3067 3206.7558 24.8837 3214.6692 11.4318 > 2.28920 GHz 0.71094 GHz 0.67013 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$