NIST 08101209303D 1 1.00000 -343.60166 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 12 11 0 0 0 0 0 0 0 0999 V2000 0.0121 1.3102 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1996 0.3567 -0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3473 -0.3872 1.3141 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3582 1.0955 -0.3589 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6497 -0.6765 1.5769 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 -0.7394 2.0327 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1066 1.7721 -0.9717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9021 0.7726 0.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1812 2.1008 0.7497 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0069 -0.4346 -0.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1304 0.5355 -0.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6590 -1.1813 2.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 4 1 0 3 5 1 0 2 3 1 0 3 6 2 0 1 7 1 0 1 8 1 0 1 9 1 0 2 10 1 0 4 11 1 0 5 12 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. > 2012-08-10 > 50-21-5 > B3LYP/6-31G* > 1.7202 debye > -343.601659737 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 45.1259 2.2020 216.0933 1.9700 251.2918 2.3962 318.3831 53.1098 348.2815 92.8900 413.6224 11.2747 508.6611 9.7728 537.5643 36.9130 629.4493 100.4363 731.3791 45.9210 817.8313 7.3392 939.4818 3.4565 1055.7815 64.1275 1104.6760 20.3901 1171.5715 234.3168 1175.9711 50.9086 1299.6957 64.7992 1343.4435 35.7026 1385.0434 20.5724 1421.8654 39.7362 1448.0179 16.0864 1515.4233 7.8871 1528.7273 0.6424 1855.0820 224.3581 2954.0368 43.6859 3075.4135 12.0114 3147.4719 18.5176 3164.5310 11.1951 3690.8374 56.2432 3749.7593 31.4503 > 5.12756 GHz 3.36091 GHz 2.14170 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$