NIST 07181217293D 1 1.00000 -193.68447 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 11 10 0 0 0 0 0 0 0 0999 V2000 0.9868 0.0425 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4095 -0.5269 -1.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1213 -0.5762 -1.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3539 0.0812 0.0833 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5703 1.0448 0.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6679 -0.5755 0.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8272 -1.5295 -1.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7641 0.0918 -2.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4975 -1.2188 -0.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5089 -0.9699 -2.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5530 0.4221 -1.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 M RAD 1 4 2 M END > Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. > 2012-07-18 > 16499-18-6 > B3LYP/6-31G* > 2.0211 debye > -193.684473157 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 124.4343 3.7742 227.9060 0.0121 269.9426 2.9673 406.3860 26.4784 488.2189 18.7513 776.1062 1.1946 890.2924 10.2578 972.8953 4.9663 1038.7110 0.0128 1082.7243 9.4654 1128.4353 3.4211 1242.7637 0.3669 1306.7046 0.6473 1334.6782 4.5153 1390.1220 11.8940 1412.7391 12.7024 1441.7250 2.6662 1518.5579 0.8394 1530.1874 6.5552 1536.2059 4.7879 2887.5832 20.1806 2927.4006 22.9294 3042.7331 18.9232 3052.0744 28.4151 3084.3324 1.5275 3108.7984 61.3433 3121.0129 31.2651 > 27.84443 GHz 3.89869 GHz 3.65087 GHz > Gaussian 09, Revision C.01 > Katherine Hafner $$$$