NIST 07081415393D 1 1.00000 -592.66821 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 23 25 0 0 0 0 0 0 0 0999 V2000 0.8002 1.0090 0.4096 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0669 0.4100 0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2971 0.1953 0.7150 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6913 2.3900 0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2360 -0.9526 0.4765 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1916 1.1732 0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1817 -1.1930 0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8246 3.1629 -0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1037 -1.7500 0.4598 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0746 2.5588 -0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2867 -2.0459 0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2764 -3.1215 0.3472 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1151 -3.4296 0.4747 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1632 -3.9700 0.3598 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2161 0.5949 0.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2863 2.8591 0.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1499 0.6700 -0.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7202 4.2367 -0.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9588 3.1530 -0.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2838 -1.6210 0.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2861 -3.5093 0.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9870 -4.0771 0.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3038 -5.0434 0.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 6 10 1 0 10 8 2 0 8 4 1 0 4 1 2 0 1 3 1 0 3 7 1 0 7 11 2 0 11 13 1 0 13 14 2 0 14 12 1 0 12 9 2 0 7 9 1 0 9 5 1 0 5 2 1 0 6 2 2 0 1 2 1 0 3 15 1 0 4 16 1 0 6 17 1 0 8 18 1 0 10 19 1 0 11 20 1 0 12 21 1 0 13 22 1 0 14 23 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. > 2014-07-08 > 135-67-1 > B3LYP/6-31G* > 1.8867 debye > -592.668207134 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 44.4756 1.0522 125.4121 0.0221 211.8472 0.3854 261.2529 1.0624 271.9348 0.3397 298.7231 7.4982 369.3943 50.2353 426.6438 56.1305 431.2274 1.5983 452.8285 0.0031 463.0448 1.7153 543.1594 0.6503 557.5049 0.0051 559.4872 0.2799 599.3273 13.2247 624.6937 2.8020 682.4244 2.6715 701.1353 0.1511 713.4230 0.0182 749.1190 19.3913 755.3526 102.3325 756.3767 4.6227 846.7200 3.1159 847.1109 1.6648 851.0793 11.9255 886.3935 7.0439 904.2868 0.0097 913.9559 0.4668 914.5069 7.6689 952.8591 0.0263 953.3931 0.0952 1063.7572 0.2838 1066.2333 8.3814 1122.3490 2.6311 1147.0977 18.5167 1187.2212 0.1257 1189.6314 0.8260 1222.3810 5.1416 1231.8637 52.1326 1269.0152 9.7773 1288.8889 2.9979 1326.0540 69.7380 1326.3588 120.2654 1347.6638 191.9274 1378.6103 2.5196 1459.6461 124.9831 1511.6208 6.2623 1541.9550 437.9951 1549.9970 241.0902 1561.6472 1.7661 1640.8542 41.0971 1652.1934 7.7914 1662.9841 1.4681 1687.5696 4.6463 3177.0661 5.8157 3177.7286 14.4628 3196.9308 0.2048 3197.0909 14.6623 3209.5932 32.8885 3209.8005 10.9480 3220.8311 18.7559 3221.1366 6.2902 3611.3578 19.8324 > 2.10730 GHz 0.46953 GHz 0.38644 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$