NIST 07251215403D 1 1.00000 -378.79968 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 14 14 0 0 0 0 0 0 0 0999 V2000 -0.7367 1.1360 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3805 -0.0849 -0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6515 -1.2853 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7475 -1.1661 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3531 0.0742 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6295 1.2380 0.0260 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2834 -2.5284 -0.0799 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2106 2.3824 0.0730 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2440 2.0913 0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4668 -0.0956 -0.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3797 -2.0498 -0.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4235 0.2281 0.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2213 -2.5354 -0.4612 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7302 -3.2933 -0.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 M CHG 2 6 1 8 -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 > 3535-75-9 > B3LYP/6-31G* > 5.8736 debye > -378.799675156 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 145.8810 2.2054 282.2598 21.4318 344.4422 0.6883 354.9873 14.8106 426.7603 0.2952 481.2545 0.9549 494.2096 4.8289 521.2253 39.7520 610.6780 412.3578 679.7081 0.0271 707.8133 11.9919 810.1731 22.0107 813.4928 0.1064 840.9531 78.0291 878.9195 0.3619 919.4125 0.3040 925.9692 0.0047 1045.7694 15.4087 1082.1464 0.3408 1153.0147 8.0985 1206.8010 5.0076 1286.3493 29.1447 1323.6186 131.9047 1351.7339 72.5292 1356.0725 0.5206 1518.7519 0.0050 1538.9737 260.6013 1591.8634 0.1959 1689.3400 32.6563 1708.9009 57.3246 3198.4932 9.5181 3199.2510 9.5379 3268.8321 0.0115 3269.9832 0.3125 3551.3298 20.2488 3650.0379 11.9604 > 5.82891 GHz 1.53098 GHz 1.21383 GHz > Gaussian 09, Revision C.01 > Katherine Hafner $$$$