NIST 06301516533D 1 1.00000 -323.72710 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 13 12 0 0 0 0 0 0 0 0999 V2000 5.1623 1.4348 1.0371 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9342 1.0439 1.4688 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6986 -0.0845 1.8310 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9567 2.2077 1.3907 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8221 1.0438 1.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6697 1.8962 1.9785 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7306 0.6437 1.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4111 3.0476 1.9287 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9151 2.5118 0.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1549 0.9350 1.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6641 1.4316 0.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2739 0.0517 1.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1867 2.7685 2.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 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. > 2015-06-30 > 107-97-1 > B3LYP/6-31G* > 2.1483 debye > -323.727101921 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 51.3512 0.1347 143.7028 2.7109 215.4493 1.1435 293.6410 1.4408 348.3628 5.9695 475.4407 17.8327 524.2712 15.4320 624.1160 51.7768 679.8606 128.7254 769.7570 63.0270 863.6682 40.3706 970.9397 3.0074 1019.6908 3.6679 1141.9820 302.1100 1154.8089 2.7768 1196.3716 68.3435 1203.9445 8.3511 1306.4073 7.0354 1336.6780 16.4576 1433.0688 11.3202 1473.6830 5.3748 1494.7532 4.3434 1515.8672 11.2243 1528.7719 3.6924 1550.2251 9.5021 1860.9365 248.2550 2925.8015 54.4605 2950.4266 102.9169 3091.1261 13.2898 3101.2736 32.6792 3152.8499 13.6332 3518.2115 0.2081 3688.4857 46.5777 > 7.51034 GHz 2.29719 GHz 1.93535 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$