NIST 07031411263D 1 1.00000 -591.35393 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 17.0103 30.2517 -0.2402 S 0 0 0 0 0 0 0 0 0 0 0 0 18.4129 29.1554 0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7500 29.8676 0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3003 27.9735 0.3104 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6288 29.0677 -0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6561 30.9284 -0.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 20.2437 29.7614 0.9922 H 0 0 0 0 0 0 0 0 0 0 0 0 20.3789 29.3740 -0.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9582 29.3868 0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0841 29.0140 -1.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0661 28.0942 0.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 2 4 2 0 3 6 1 0 3 7 1 0 3 8 1 0 5 9 1 0 5 10 1 0 5 11 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. > 2014-07-03 > 1534-08-3 > B3LYP/6-31G* > 0.9915 debye > -591.353934357 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 28.6830 2.4811 98.7723 0.0345 137.9935 4.7072 242.9139 8.9926 360.8021 3.3076 494.6746 0.3635 536.2040 2.2574 613.2973 64.7474 720.3945 4.8127 986.5442 23.2675 994.4688 0.2494 1013.6246 53.9788 1041.3287 6.2553 1139.3014 155.3075 1372.1706 6.4043 1416.6148 13.8514 1498.8429 8.2754 1503.0040 11.2535 1509.2499 10.2565 1512.3004 6.1301 1801.3093 221.2751 3065.4128 1.2308 3073.8333 25.0388 3135.7448 3.8947 3157.4153 7.8138 3167.1976 0.7288 3171.8921 6.5024 > 7.25757 GHz 3.00038 GHz 2.18121 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$