NIST 08031214563D 1 1.00000 -464.73660 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 25 27 0 0 0 0 0 0 0 0999 V2000 62.4813 40.4673 0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 62.1851 41.2548 0.9254 O 0 0 0 0 0 0 0 0 0 0 0 0 62.0011 39.0187 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 63.3734 40.8187 -1.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 63.2436 38.0918 0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 61.2036 38.8021 -1.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 62.5630 40.5864 -2.4434 C 0 0 0 0 0 0 0 0 0 0 0 0 64.6030 39.8745 -1.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 64.1365 38.4059 -1.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 62.1014 39.1161 -2.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 63.3326 38.1871 -2.5028 C 0 0 0 0 0 0 0 0 0 0 0 0 61.3723 38.8396 0.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 63.6780 41.8660 -1.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 63.8091 38.2261 0.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 62.9142 37.0441 -0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 60.3115 39.4419 -1.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 60.8525 37.7620 -1.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 61.6969 41.2604 -2.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 63.1920 40.8335 -3.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 65.1938 40.0406 -0.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 65.2529 40.1152 -1.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 65.0127 37.7447 -1.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 61.5307 38.9596 -3.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 63.9667 38.3900 -3.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 63.0140 37.1382 -2.5761 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 1 1 0 4 1 1 0 5 3 1 0 3 6 1 0 4 7 1 0 4 8 1 0 9 5 1 0 6 10 1 0 7 10 1 0 9 8 1 0 11 9 1 0 10 11 1 0 3 12 1 0 4 13 1 0 5 14 1 0 5 15 1 0 6 16 1 0 6 17 1 0 7 18 1 0 7 19 1 0 8 20 1 0 8 21 1 0 9 22 1 0 10 23 1 0 11 24 1 0 11 25 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 > 700-58-3 > B3LYP/6-31G* > 3.2250 debye > -464.736602387 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 101.9659 3.0166 275.6818 0.8240 281.5707 0.0049 363.2559 0.0102 368.9233 0.9033 393.5075 0.0002 435.3313 0.1156 437.1694 0.1942 464.6094 12.0640 602.8056 0.2562 623.6367 0.2642 627.0343 2.1418 716.9902 1.5130 779.1240 0.2132 780.1146 0.4321 812.0784 0.0036 842.4137 0.5861 882.5931 4.7431 899.2599 3.5557 903.4546 0.0125 912.0582 0.0013 965.2601 1.5306 970.2390 1.5954 1011.9661 2.4179 1045.2473 0.0155 1048.8695 2.3975 1064.2779 0.0062 1073.9404 31.8681 1086.1578 1.1563 1116.6626 0.0131 1125.7408 0.1373 1141.1648 0.0007 1144.7505 0.0162 1170.0012 0.0000 1236.6955 0.2218 1257.9465 15.0845 1283.3977 0.0021 1300.3854 0.8831 1323.5381 0.0169 1326.6236 4.9882 1341.5565 0.0160 1352.5676 2.7168 1362.5490 0.0002 1365.8937 0.0971 1393.3786 4.7512 1396.6797 0.0992 1397.7821 2.6120 1405.3342 0.7875 1410.2160 1.3685 1509.5961 0.0039 1515.1895 4.6694 1523.3616 10.6657 1525.2161 7.6513 1542.9351 0.5136 1819.0454 218.0196 3028.1598 16.4987 3031.6523 14.7995 3032.2125 1.7502 3033.1977 3.8063 3033.9578 72.5765 3051.8017 104.7711 3057.0029 71.3027 3065.7812 14.8234 3070.0397 0.4053 3073.3104 57.7175 3074.0903 57.6215 3075.7421 50.5284 3089.4512 43.2925 3091.3790 19.4926 > 1.67928 GHz 1.21481 GHz 1.21187 GHz > Gaussian 09, Revision C.01 > Jeffrey Qiu $$$$