NIST 07251215413D 1 1.00000 -526.89017 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 13 13 0 0 0 0 0 0 0 0999 V2000 0.4963 1.0559 0.1702 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1571 -0.2229 0.0566 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2426 -1.1833 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1485 -0.6676 0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9010 0.8305 -0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3642 -0.2024 0.0743 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5928 -2.5620 -0.0635 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7741 -2.8891 -0.1611 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3743 -3.3363 -0.0044 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 -1.1081 -0.6318 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5631 -0.8781 1.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 1.1050 -1.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4751 1.4882 0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 7 9 1 0 0 0 0 7 8 2 0 0 0 0 M CHG 4 2 1 6 -1 7 1 9 -1 M END > Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. > 2012-07-25 > 4122-45-6 > B3LYP/6-31G* > 5.5266 debye > -526.890168470 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 73.5956 1.3114 121.3682 1.6023 177.5173 4.1411 222.6562 4.7212 235.7982 0.2189 390.5013 0.0597 440.9604 0.3579 545.7576 30.4409 649.8362 6.5900 671.1089 6.7861 723.0150 19.2044 740.9937 22.5969 799.2337 118.4292 885.1042 13.8159 920.1291 69.5691 977.3557 1.1285 1041.5623 20.2431 1095.1949 1.9727 1201.4666 26.7021 1234.2124 15.1544 1256.4404 8.9831 1352.1446 118.6569 1374.8359 262.3331 1388.9086 37.5415 1407.0381 91.0701 1524.3439 3.3702 1544.9723 0.3268 1608.8956 110.2676 1750.9392 435.2055 3060.7741 9.0023 3077.3393 33.2368 3134.7682 2.8237 3159.1327 12.1708 > 2.90213 GHz 1.55328 GHz 1.02999 GHz > Gaussian 09, Revision C.01 > Katherine Hafner $$$$