NIST 06281210063D 1 1.00000 -351.59774 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 24 23 0 0 0 0 0 0 0 0999 V2000 1.2512 -0.0066 -0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5795 1.1014 -0.9091 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9712 1.0925 -0.9767 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5239 -0.2503 -1.5272 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0293 -0.6873 -2.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6734 0.0859 -0.1379 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5713 1.3178 0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4150 2.2619 -1.8793 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8951 0.0003 0.9508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0190 -0.9928 -0.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9966 1.0595 -1.9232 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8939 2.0720 -0.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6204 -0.1741 -1.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3006 -1.0475 -0.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2772 0.0457 -3.6875 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4969 -1.6359 -3.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0557 -0.8394 -2.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9188 0.9466 0.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1913 2.2440 0.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3409 0.4935 1.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6638 1.4007 0.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0960 3.2226 -1.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5075 2.2885 -1.9778 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9880 2.1884 -2.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 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 2 3 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 8 1 0 0 0 0 3 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 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. > 2012-06-28 > 19264-94-9 > B3LYP/6-31G* > 1.6675 debye > -351.597744026 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 78.0096 1.4227 90.3368 3.4373 141.0027 0.8551 183.5979 0.5970 230.5084 0.2259 247.1040 0.3747 261.7025 5.7196 285.7062 4.1026 315.5718 73.8792 338.3078 5.7310 344.4262 34.0654 366.5215 3.7646 428.6026 5.8396 484.0691 0.6096 507.8113 1.0326 736.3167 0.1191 785.8853 2.9642 804.7192 4.3202 900.3952 1.2982 937.5189 0.9262 953.9420 0.4051 1012.2448 1.2863 1017.1647 9.0545 1025.0888 2.9097 1039.3364 29.4726 1078.1205 99.3446 1093.1051 3.0936 1115.9732 2.9660 1164.6679 12.6861 1219.9887 4.2000 1254.5172 10.2910 1279.6375 3.0962 1321.8463 0.3103 1342.9972 9.1686 1359.2983 0.9713 1393.3250 2.4169 1414.1495 10.7796 1429.9971 4.4046 1442.1973 15.5306 1444.6446 28.0254 1452.7017 2.8872 1510.7079 0.5464 1515.2892 0.6146 1523.0161 1.2448 1529.0853 3.1915 1534.0258 6.3382 1537.1604 1.2528 1539.2848 5.1314 1545.3923 9.8339 1550.5760 0.6262 3003.9918 43.9290 3011.0045 31.7402 3026.8715 22.5198 3037.0785 26.8044 3043.6163 40.9323 3053.1063 14.0307 3056.8426 20.1460 3072.3520 30.0839 3098.3010 0.9274 3103.8672 34.2293 3108.1040 58.9192 3110.6376 36.5327 3111.7608 59.5584 3115.9147 46.9469 3123.1396 41.7758 3736.7973 7.9621 > 2.38467 GHz 1.29384 GHz 1.07340 GHz > Gaussian 09, Revision C.01 > Katherine Hafner $$$$