NIST 07061516193D 1 1.00000 -506.07383 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 12 12 0 0 0 0 0 0 0 0999 V2000 -0.6262 1.1231 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3564 -0.0024 0.0025 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6157 -1.1169 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.1811 -0.0023 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.0241 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6997 1.2136 -0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2925 2.2800 0.0026 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2616 -2.2858 0.0021 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6328 0.0438 -0.0064 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2404 2.0564 0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2132 -2.0774 0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9206 -0.8873 -0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 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. > 2015-07-06 > 504-19-8 > B3LYP/6-31G* > 2.9550 debye > -506.073833509 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 196.6436 1.9190 199.4604 4.4207 215.8081 0.9714 369.4224 8.2270 375.6618 10.4452 574.9252 1.4762 577.8512 3.2092 589.6076 226.3654 590.6605 2.9853 602.4985 104.2617 619.5753 35.0366 673.9361 0.0932 747.2298 0.1002 747.9770 1.3630 828.8016 76.4215 998.8548 0.0965 1095.6221 28.5101 1104.3711 149.5363 1256.2060 146.8314 1264.4829 183.0061 1269.3568 25.5873 1385.0445 323.1208 1482.6451 549.9383 1519.2034 377.6876 1561.6231 42.9904 1647.3669 554.6807 1688.5858 463.5797 3706.2587 104.5307 3710.5851 39.7997 3714.1192 102.2316 > 2.05444 GHz 2.01112 GHz 1.01628 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$