NIST 06261407463D 1 1.00000 -0.10284 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 20 20 0 0 0 0 0 0 0 0999 V2000 1.3151 2.0447 -1.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7721 0.7504 -0.8224 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0476 2.3409 -0.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9278 1.3055 -0.6041 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4967 -0.0300 -0.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6003 -1.0195 -0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8948 -0.3178 -0.5193 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4575 -1.5605 -0.2794 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9981 -2.4950 0.7436 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7262 -0.7761 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2916 -2.2416 -0.9091 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0283 2.8342 -1.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8393 0.5431 -0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4102 3.3572 -0.9889 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9941 1.4893 -0.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 -1.5450 -0.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3451 -1.9906 1.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4474 -3.3366 0.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8672 -2.8806 1.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1187 -2.7547 -0.8400 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 2 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 3 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 4 2 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 5 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 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 11 20 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. > 2014-06-26 > 119-68-6 > PM6 > 3.4877 debye > -0.102844477003 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 29.9831 5.1330 65.4162 2.3612 104.2848 28.1842 178.0333 7.5292 182.4593 0.0301 243.1243 21.5585 273.5899 1.5270 284.7813 146.6712 321.6693 18.1283 339.9611 16.2628 453.1615 7.7273 473.4837 4.1065 509.3464 5.1066 543.3678 69.5500 573.0695 46.6769 588.0431 28.6590 682.2628 25.2327 742.0562 72.8143 797.5983 22.8027 801.0825 101.1141 829.0412 5.9040 883.7627 21.8845 960.2216 0.4464 984.3440 26.2243 1051.9198 9.2306 1068.5413 31.2070 1104.4456 260.1682 1119.9222 94.9907 1161.4003 36.7193 1171.8475 17.2553 1195.3653 8.6087 1231.2962 26.5261 1245.2538 51.5290 1249.4964 59.1244 1265.4884 110.8990 1284.8471 41.3793 1335.7767 25.6541 1351.7637 128.1835 1412.1085 7.0124 1434.9049 79.6874 1511.0065 14.0395 1558.7226 429.0649 1637.6107 286.6148 1662.6393 223.8901 1826.3333 554.9748 2554.8272 326.7572 2638.4109 65.8251 2664.9127 40.5741 2735.6647 80.3660 2744.2185 36.5658 2752.9227 48.1450 2763.0882 113.9761 2771.0788 169.2435 2801.8750 220.6144 > 1.66446 GHz 1.01948 GHz 0.69356 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$