NIST 08041402213D 1 1.00000 -519.07550 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 26 26 0 0 0 0 0 0 0 0999 V2000 -2.2484 0.6391 1.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1594 -0.5892 1.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3669 0.7059 0.1391 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9564 -0.5304 -0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0098 -0.3451 -1.3385 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0226 -1.6273 -0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1193 0.8818 -1.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1971 -1.3542 -0.1384 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7048 -2.9423 -0.3981 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4039 -3.4729 -0.7034 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4631 -4.9673 -0.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6299 0.5645 2.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8810 1.5429 1.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5371 -1.4889 1.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8536 -0.6176 2.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7045 1.4702 0.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5735 0.3745 -0.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3582 -1.2115 -1.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5928 -0.2126 -2.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4076 0.9895 -1.9308 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7536 1.7909 -1.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1756 -3.2804 -1.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6306 -3.0003 -0.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5025 -5.4324 -0.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6828 -5.1596 0.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2448 -5.4364 -1.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 4 6 1 0 6 8 2 0 6 9 1 0 9 10 1 0 10 11 1 0 3 1 1 0 1 2 1 0 2 4 1 0 4 5 1 0 5 7 1 0 3 7 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 7 20 1 0 7 21 1 0 10 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 11 26 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. > 2014-08-04 > 1126-09-6 > B3LYP/6-31G* > 4.2728 debye > -519.075504513 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 48.1296 0.8526 68.5972 0.3308 84.4408 2.7088 115.7500 3.7478 174.3777 1.0440 193.6215 0.3712 248.7658 0.3260 262.4694 0.0761 277.4153 0.7666 314.0487 1.6426 363.2341 5.2634 417.5521 0.3901 463.6024 0.8130 523.6882 33.2543 555.9049 1.5196 634.3769 18.4792 724.4554 5.2847 771.9969 60.0456 823.1901 30.5519 832.9961 1.4274 838.3975 1.1394 871.4030 13.0261 912.8473 6.0992 934.6908 0.4225 971.6911 8.8451 1007.9559 1.4110 1039.2082 20.8692 1066.7422 5.4346 1094.1618 46.1598 1104.1139 10.8344 1140.3806 66.6693 1152.1438 8.6213 1169.3490 18.3280 1184.1036 7.1338 1189.1519 4.6607 1239.6217 0.1778 1265.6204 336.7448 1292.7062 33.3899 1316.0833 10.8501 1330.1186 48.8881 1347.4048 1.3381 1352.3023 2.3535 1366.5008 26.7853 1397.8111 0.4930 1411.8086 4.6590 1419.0021 5.9669 1444.1047 10.4466 1448.8956 10.9845 1496.7577 3.8989 1507.5798 0.0505 1513.8435 5.2898 1517.4982 4.4474 1526.3823 0.8193 1528.0882 4.0424 1537.5263 3.0451 1548.6353 0.8384 1821.0223 293.6571 2922.5051 27.0727 2928.2983 133.4416 3057.3207 33.0634 3059.4942 7.7486 3062.8453 19.2172 3063.5230 15.3743 3064.8580 16.4140 3082.6517 74.2719 3084.1845 18.8507 3107.0414 31.8303 3120.8366 6.6947 3131.5220 24.4272 3134.0862 39.6844 3148.3188 36.2508 3501.4790 1.0246 > 1.63187 GHz 0.67538 GHz 0.59449 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$