NIST 06171419523D 1 1.00000 -615.01856 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 6.3485 1.8568 -0.6443 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8819 0.5840 -0.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9688 2.0295 -0.6876 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0473 -0.4864 -0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1317 0.9440 -0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6408 -0.3457 -0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2284 2.9556 -0.9075 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9504 3.8423 -1.1199 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6954 1.1786 -0.4854 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2912 2.2994 -0.7576 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8791 -1.4006 0.1387 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8817 -2.3957 0.3747 I 0 0 0 0 0 0 0 0 0 0 0 0 1.9298 0.2174 -0.2536 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9576 0.4558 -0.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5263 2.9897 -0.9193 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9359 -1.1021 0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 7 8 3 0 7 1 1 0 9 10 2 0 9 5 1 0 6 11 1 0 4 12 1 0 9 13 2 0 1 2 1 0 2 4 2 0 4 6 1 0 6 5 2 0 5 3 1 0 1 3 2 0 2 14 1 0 3 15 1 0 11 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. > 2014-06-17 > 1689-89-0 > B3LYP/GENECP > 2.3951 debye > -615.018563504 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 60.5519 0.1232 93.9829 2.2382 106.9499 3.1305 118.2044 4.1969 138.2599 1.3430 189.0599 2.6764 232.7947 1.3443 293.3049 1.8960 320.0603 4.2552 390.2308 7.0269 418.2966 0.4871 444.5664 0.9390 460.9439 4.4310 488.0227 1.6604 533.7848 1.0927 615.2101 8.5761 647.8239 1.7521 720.4866 2.2725 736.7809 55.7836 759.5867 43.3609 770.5304 78.2307 776.5192 26.0966 856.4480 1.1948 930.4643 18.0824 944.9674 1.2876 956.2370 21.1126 1113.2994 59.7363 1197.4670 95.2481 1239.7081 33.9027 1314.3103 134.4020 1330.7163 140.3910 1368.5520 97.5228 1427.5497 30.9944 1450.7292 176.5842 1521.0014 198.1832 1597.8503 65.9632 1623.3316 86.8963 1679.4684 120.8287 2353.7492 27.2324 3238.9929 0.6285 3262.3390 10.5204 3346.3755 330.2162 > 0.68251 GHz 0.33009 GHz 0.22249 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$