NIST 07081515063D 1 1.00000 -451.60908 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 11 11 0 0 0 0 0 0 0 0999 V2000 -0.3756 1.2105 -0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2216 -0.0001 -0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3764 -1.2110 -0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0230 -0.6706 0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0235 0.6694 0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7062 2.3785 -0.1176 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7077 -2.3789 -0.1132 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5174 0.0002 -0.2953 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6462 0.0006 -0.4074 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8715 -1.3395 0.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8723 1.3380 0.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 2 3 1 0 0 0 0 2 8 2 0 0 0 0 3 4 1 0 0 0 0 3 7 2 0 0 0 0 4 5 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 8 9 2 0 0 0 0 M CHG 2 8 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. > 2015-07-08 > 62926-66-3 > B3LYP/6-31G* > 2.0425 debye > -451.609080680 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 112.9257 7.5181 126.5280 0.0017 171.9201 3.0378 289.5487 0.0000 337.4184 7.0818 452.5821 0.1948 536.2852 0.1505 555.7428 3.8728 598.4683 2.2689 627.1234 0.0429 687.2807 25.2441 687.7229 9.0205 730.7767 0.0001 849.9864 59.3462 979.1167 0.0000 1035.4746 1.7912 1047.7749 67.2436 1165.6147 56.4864 1176.2406 12.7159 1335.2558 7.0488 1440.2059 390.6475 1641.7773 6.0134 1792.5114 564.9711 1824.5470 26.9816 2257.5528 637.6331 3241.3920 0.3299 3261.4741 0.6193 > 2.19187 GHz 1.96050 GHz 1.03487 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$