NIST 06201422383D 1 1.00000 -361.85081 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 2.7154 -1.8858 1.5598 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1544 -1.1597 0.7002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5303 -0.0850 0.0990 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4048 -1.3054 0.1533 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3310 0.4915 0.6688 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4770 0.6944 -0.6749 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -0.3615 -0.9164 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6350 0.7885 -0.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8615 -0.2676 1.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5587 1.3740 1.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8499 1.5602 -0.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0387 1.0638 -1.6086 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4244 -0.8812 -1.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5837 0.0393 -0.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 5 1 0 2 4 1 0 4 7 1 0 7 6 1 0 6 3 1 0 2 3 1 0 5 8 1 0 5 9 1 0 5 10 1 0 6 11 1 0 6 12 1 0 7 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. > 2014-06-20 > 19836-78-3 > B3LYP/6-31G* > 4.9673 debye > -361.850812732 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 149.5524 1.6338 153.5521 2.2595 198.5042 0.4724 211.5934 4.0183 306.2455 7.1286 511.5295 3.1443 641.8080 10.7155 701.1510 5.2912 755.2498 20.2192 799.5127 2.1298 900.5901 1.8062 973.4587 8.8628 1037.3937 11.2694 1083.6889 105.0450 1133.7058 127.1723 1141.2116 4.3610 1181.1312 1.4625 1232.6965 36.4507 1252.8446 27.3887 1301.2775 67.8575 1322.2740 28.7179 1411.3890 3.9737 1447.7801 112.7808 1473.6490 34.1730 1520.5509 10.9777 1538.9978 7.6310 1550.9434 6.9963 1564.7386 11.1427 1878.6052 501.3539 2997.6368 52.1942 3021.0814 64.2443 3066.6907 29.4631 3087.4007 47.5417 3092.7260 34.9781 3142.1792 27.2536 3169.7581 1.6275 > 3.90958 GHz 3.18780 GHz 1.82880 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$