NIST 08031215053D 1 1.00000 -381.68935 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 13 13 0 0 0 0 0 0 0 0999 V2000 -1.3882 -0.1220 0.4278 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6162 -1.2153 -0.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7206 -1.2136 0.1906 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3714 -0.0053 -0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5621 1.2760 0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7743 1.1725 0.2415 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0816 2.3617 -0.0329 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4086 -0.0247 0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4284 -0.3280 1.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6477 -1.0703 -1.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0399 -2.1964 -0.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2775 0.0684 0.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6768 -0.0152 -1.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 5 7 2 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 1 6 1 0 1 8 1 0 1 9 1 0 2 10 1 0 2 11 1 0 4 12 1 0 4 13 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. > 2012-08-03 > 3041-16-5 > B3LYP/6-31G* > 3.7183 debye > -381.689350695 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 111.4923 2.3146 166.7955 12.3233 350.1226 4.8880 415.8246 7.0744 488.3935 0.5978 505.7657 6.2271 555.1943 10.8010 681.0956 6.1410 788.3013 17.4883 906.0305 27.0034 941.7940 41.2673 1011.7448 13.8850 1041.3181 6.0361 1109.6259 30.9376 1145.0447 22.1256 1163.4725 20.6513 1239.7413 159.6914 1265.0581 84.4010 1296.4317 81.0973 1331.0873 40.0502 1379.8024 43.8239 1428.3268 14.4020 1444.7034 7.2646 1496.0248 4.0675 1521.3982 6.1697 1532.3773 2.5532 1857.7460 311.6958 2996.4950 20.5849 3003.0079 53.5373 3070.9096 33.0671 3122.2946 29.4235 3127.0675 25.4767 3139.7278 6.6288 > 4.86943 GHz 2.66596 GHz 1.83236 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$