NIST 06241410083D 1 1.00000 -402.36652 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 19 18 0 0 0 0 0 0 0 0999 V2000 2.8035 0.7627 0.2786 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5346 1.6580 -0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2155 1.3548 -1.3561 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3858 3.1045 0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6670 3.9438 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8647 3.0254 1.5114 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9869 4.3746 -1.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2400 5.2519 -1.5518 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4024 1.2794 1.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5881 3.5567 -0.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5501 4.8422 0.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5166 3.3825 0.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6381 2.9523 2.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3509 3.8690 1.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1079 3.4812 -2.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1267 4.9271 -1.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4443 5.5531 -2.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1318 6.1656 -0.9536 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1231 4.7161 -1.1827 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 4 5 1 0 4 6 1 0 5 7 1 0 7 8 1 0 1 9 1 0 4 10 1 0 5 11 1 0 5 12 1 0 6 13 1 0 6 14 1 0 7 15 1 0 7 16 1 0 8 17 1 0 8 18 1 0 8 19 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. > 2014-06-24 > 6600-40-4 > B3LYP/6-31G* > 5.1129 debye > -402.366519144 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 54.9821 0.6938 77.8070 1.5402 118.5599 2.9660 178.0677 2.6690 246.9497 0.9383 261.1724 7.8001 313.0770 13.6706 349.7779 3.0840 379.1600 22.1749 429.0109 6.4760 542.6707 2.9139 594.3300 4.0066 728.3120 8.3320 758.9910 6.0325 812.5500 4.2005 876.6581 100.5307 906.3718 23.8200 913.2384 5.3755 933.6108 100.4163 1042.1054 36.0696 1064.4767 11.7221 1078.2164 23.2559 1116.7481 16.2551 1160.3835 5.0025 1205.6887 0.6259 1229.9624 27.9465 1264.9773 1.1720 1323.4306 1.5298 1341.7712 2.4899 1363.9674 15.2207 1408.5443 0.9276 1421.4762 2.9696 1439.5960 1.8904 1457.0978 462.7141 1514.6992 1.2328 1527.0268 1.4771 1529.7354 5.9758 1543.3837 3.4427 1692.9310 31.9713 1866.6485 249.3726 3017.6813 20.9835 3026.0494 26.6923 3040.3070 39.8403 3041.1538 3.6953 3062.4477 40.4207 3097.1290 26.1459 3114.9831 38.1718 3133.2738 21.4322 3388.6962 242.0599 3475.0600 0.2153 3566.2114 3.2457 > 3.46111 GHz 1.17950 GHz 0.92610 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$