NIST 06211418143D 1 1.00000 -502.91196 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 16 16 0 0 0 0 0 0 0 0999 V2000 6.3324 1.8265 -0.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9517 1.9668 -0.7032 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0664 0.9281 -0.4206 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6359 -0.2999 -0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0125 -0.4934 -0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8825 0.5771 -0.3507 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2566 0.4116 -0.2594 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3410 -1.9576 0.3483 I 0 0 0 0 0 0 0 0 0 0 0 0 4.3904 3.2874 -1.0530 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1818 4.1945 -1.3073 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1664 3.4012 -1.0699 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9592 2.6803 -0.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9995 1.0950 -0.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -1.4631 0.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6028 -0.5344 -0.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8214 1.0833 -0.7621 H 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 0 4 8 1 0 2 9 1 0 9 10 2 0 9 11 2 0 1 6 2 0 6 5 1 0 5 4 2 0 4 3 1 0 3 2 2 0 1 2 1 0 1 12 1 0 3 13 1 0 5 14 1 0 7 15 1 0 7 16 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. > 2014-06-21 > 10394-64-6 > B3LYP/GENECP > 5.4111 debye > -502.911964648 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 51.2850 0.1371 121.9975 0.2118 124.2212 1.0790 185.8183 2.2160 203.9941 1.4375 228.7676 3.6864 254.4087 1.4003 322.0851 15.3676 391.8783 1.6166 422.7228 0.3406 492.7671 12.3260 516.2863 210.8141 534.3256 104.0863 574.2116 59.3011 576.7381 31.9568 671.8330 3.8062 728.4193 62.8153 755.7180 25.2843 844.4227 35.1440 866.0768 19.8809 874.8469 11.8355 904.9833 13.8224 975.8126 27.3025 1006.4120 19.2927 1098.2772 2.7001 1124.9378 45.5755 1149.3997 3.4773 1296.3151 4.5009 1325.4176 53.8268 1374.8823 26.6084 1398.1073 307.6096 1487.0007 15.0309 1509.9668 47.2769 1613.2442 159.9091 1640.1136 256.6732 1673.3289 1.0091 1696.9737 128.4848 3211.6453 4.4490 3243.0741 3.4478 3276.0281 11.0941 3570.6709 36.8580 3671.7703 17.7772 > 1.12032 GHz 0.34868 GHz 0.26597 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$