NIST 06301517533D 1 1.00000 -346.78297 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 16 16 0 0 0 0 0 0 0 0999 V2000 4.6620 0.7098 1.6822 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3682 1.4768 1.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1944 2.7041 2.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3141 0.9580 0.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9885 3.4035 2.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1137 1.6569 0.6542 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8966 4.5998 2.7244 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9403 2.8815 1.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9108 0.1620 0.7668 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5933 -0.0280 2.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4988 1.3755 1.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9911 3.1382 2.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4375 0.0070 0.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3021 1.2506 0.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0186 4.9788 2.5636 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0029 3.4276 1.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 4 1 0 0 0 0 3 2 2 0 0 0 0 3 12 1 0 0 0 0 4 6 2 0 0 0 0 4 13 1 0 0 0 0 5 3 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 5 2 0 0 0 0 8 16 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. > 2015-06-30 > 108-39-4 > B3LYP/6-31G* > 1.0846 debye > -346.782969511 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 40.3777 0.1665 206.1481 6.5560 235.1488 0.0103 295.0305 3.9071 357.5297 116.6064 446.1925 5.8489 454.6765 1.1317 523.3741 0.3720 546.1976 1.3967 577.3880 0.0750 698.8435 6.2096 745.7118 2.5525 776.9263 41.7123 858.2801 0.6772 884.7525 9.5687 953.2063 25.7832 956.4352 0.1234 1014.2418 1.7637 1033.3500 13.6526 1073.9263 9.7916 1125.5661 3.3941 1187.7903 54.1510 1198.6516 2.7265 1221.2155 89.1967 1322.7217 50.9726 1352.2017 51.1334 1370.0030 24.5970 1442.0746 0.0548 1503.7692 0.8715 1518.6888 5.2624 1538.3398 8.2921 1542.0387 61.8835 1649.5629 70.9469 1677.9100 46.7018 3042.0356 28.7750 3099.0111 22.0105 3126.4426 17.7718 3167.8985 13.3084 3183.6316 17.3093 3200.2870 26.3626 3202.6891 4.3263 3750.6760 38.1749 > 3.65532 GHz 1.79012 GHz 1.21070 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$