NIST 06061404163D 1 1.00000 -499.44047 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 21 21 0 0 0 0 0 0 0 0999 V2000 7.0294 3.6486 -2.1485 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2335 3.0037 -0.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1292 3.3636 -0.2392 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3001 1.8591 -0.6695 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8616 0.6117 -0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9007 2.0474 -0.7013 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3567 0.3998 -0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9962 -0.4496 -0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2599 3.3827 -1.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0735 0.9615 -0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6134 -0.2801 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3333 3.1897 -2.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7912 0.9835 0.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5839 -0.6575 -0.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8681 0.7183 -1.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4161 -1.4181 0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2580 3.4360 -0.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8367 4.2310 -0.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1375 3.5314 -2.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9951 1.0997 -0.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9571 -1.1146 0.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 5 7 1 0 6 9 1 0 4 5 1 0 5 8 2 0 8 11 1 0 11 10 2 0 10 6 1 0 4 6 2 0 1 12 1 0 7 13 1 0 7 14 1 0 7 15 1 0 8 16 1 0 9 17 1 0 9 18 1 0 9 19 1 0 10 20 1 0 11 21 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. > 2014-06-06 > 632-46-2 > B3LYP/6-31G* > 4.1490 debye > -499.440473206 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 53.3178 5.7711 93.3256 2.4834 134.1926 0.1553 144.1928 0.5602 203.0733 3.4721 214.2164 6.4677 222.6506 0.1332 295.3279 1.3142 374.1822 2.4172 388.9015 4.0067 443.7744 9.7979 521.4875 39.7157 526.8512 1.7326 543.0573 58.3049 568.7913 2.4647 584.5787 4.9588 705.5820 8.7830 718.5565 3.8511 784.3175 18.6898 797.8021 12.4334 806.4108 6.0686 909.9039 0.0079 938.8546 0.9971 982.1161 0.2307 1024.3759 0.7030 1065.1503 6.4483 1068.9200 2.8222 1074.9616 1.1575 1086.5429 39.7967 1141.4226 10.4460 1203.5560 0.9159 1217.2840 8.7203 1274.5149 1.4248 1288.3393 11.3397 1328.1401 400.3954 1336.7043 22.2218 1446.1677 2.3885 1450.6256 0.6898 1473.5286 16.1498 1505.1356 3.8533 1513.1108 10.7479 1522.7540 18.3328 1527.6366 12.5339 1531.7146 11.1274 1635.2172 8.2624 1651.3421 13.6040 1855.9585 257.9792 3034.3137 27.4613 3060.5585 18.4436 3105.3378 15.9665 3120.9700 13.1564 3140.2233 12.0076 3142.6905 9.3695 3181.5393 0.6205 3190.5175 22.2809 3206.6309 23.8952 3736.3142 23.5681 > 1.50036 GHz 1.13311 GHz 0.69762 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$