NIST 07251211073D 1 1.00000 -439.23786 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 18 17 0 0 0 0 0 0 0 0999 V2000 0.7962 0.2317 0.6969 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3384 1.4187 -0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9233 2.7725 0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2977 3.2995 0.2962 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6922 3.3214 1.2477 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3059 2.7734 -0.6009 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6098 3.4648 -0.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0449 1.2692 -1.5683 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8373 1.1355 -2.7030 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0977 0.3659 1.7393 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2938 0.1632 0.6528 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2148 -0.7082 0.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4286 1.4273 -0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0097 2.9848 -1.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3934 1.6892 -0.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4046 3.1201 -0.9159 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9011 3.2432 0.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5111 4.5491 -0.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 3 5 2 0 2 3 1 0 4 6 1 0 1 2 1 0 6 7 1 0 3 4 1 0 2 8 1 0 8 9 3 0 1 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 6 14 1 0 6 15 1 0 7 16 1 0 7 17 1 0 7 18 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. > 2012-07-25 > 1572-99-2 > B3LYP/6-31G* > 3.0232 debye > -439.237863535 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 60.4715 3.0087 74.0713 2.6522 98.4371 5.7200 138.6801 7.4608 182.2904 0.9738 209.9634 1.3406 233.2880 1.9619 241.9450 3.9331 267.3831 1.0973 351.2004 0.4449 447.6478 8.5831 493.1817 3.5401 550.5410 3.7721 638.1063 13.6150 727.8978 3.4378 759.5498 6.3835 829.8241 1.4888 886.0688 3.3387 962.5102 17.6974 1018.7588 16.5733 1067.1349 45.3089 1089.0936 21.2477 1134.7154 42.7625 1144.3424 17.1918 1181.3123 4.3770 1273.3489 296.5724 1313.8646 55.4450 1322.9499 40.1323 1353.8970 2.6770 1421.9119 5.4170 1437.1936 7.1470 1450.2742 11.9507 1514.5800 6.0208 1522.4367 7.9383 1525.5386 7.7493 1527.7504 0.2719 1542.7268 1.7024 1836.4913 333.9368 2359.6204 7.1020 3066.2631 14.0057 3074.7983 8.0669 3080.9873 24.8028 3094.3264 0.6717 3127.5323 2.9312 3139.1563 19.0445 3152.0102 29.2327 3154.4244 13.3977 3157.4429 11.5077 > 1.80697 GHz 1.32817 GHz 0.97892 GHz > Gaussian 09, Revision C.01 > Daniel Du $$$$