NIST 07251414093D 1 1.00000 -783.84583 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 31 31 0 0 0 0 0 0 0 0999 V2000 1.2817 -0.6020 3.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1671 -0.6269 2.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5538 0.9793 -0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5343 0.7402 -1.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5067 0.1363 -0.2206 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6861 1.8094 0.7643 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5167 0.2262 0.8011 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7207 1.5639 -1.1808 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7600 -1.7156 1.5155 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4141 -1.8419 1.3405 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1393 -0.5291 0.8207 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9317 -0.8212 0.5817 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8830 1.2446 -0.5125 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8717 1.9774 -0.5379 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0007 -0.0149 0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6043 2.9043 -1.7482 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0176 -1.2218 3.9305 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2262 -0.9839 2.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4620 0.4159 3.4327 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7676 -0.2530 2.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 -1.6563 1.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0134 0.9625 -2.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7824 -0.3205 -1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4259 -0.1330 0.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6455 1.2754 1.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4004 -2.3830 2.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6817 -2.5621 1.6729 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1211 -0.0880 0.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3617 2.8431 -2.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5585 3.4128 -1.6224 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8170 3.4654 -1.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 7 1 0 3 4 1 0 3 5 1 0 3 6 2 0 4 8 1 0 5 7 1 0 8 13 1 0 8 16 1 0 13 14 2 0 13 15 1 0 15 11 2 0 11 9 1 0 9 10 2 0 10 12 1 0 15 12 1 0 1 17 1 0 1 18 1 0 1 19 1 0 2 20 1 0 2 21 1 0 4 22 1 0 4 23 1 0 7 24 1 0 7 25 1 0 9 26 1 0 10 27 1 0 11 28 1 0 16 29 1 0 16 30 1 0 16 31 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. > 2014-07-25 > U321432 > B3LYP/6-31G* > 4.5632 debye > -783.845826004 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 19.1994 0.0904 22.4335 0.0648 33.7095 0.5985 65.1265 0.7969 71.8035 2.1425 81.1768 2.5958 88.9132 0.2113 119.9461 1.8772 140.6909 1.4405 188.1683 5.3621 212.7297 0.5989 230.9352 0.5131 244.3944 1.5523 284.2024 2.1847 296.4497 6.1633 339.8372 6.8676 361.7983 1.4596 393.0568 6.8937 428.4604 14.2786 500.0558 6.4326 521.2717 4.0798 588.7844 2.3617 607.1386 1.5961 623.9249 11.2171 689.7541 14.2141 737.1806 3.6231 749.2133 18.4365 756.6820 46.5398 769.5463 2.0157 842.2355 9.6908 878.0001 0.7325 897.2372 19.9779 901.2659 7.6193 902.9741 7.5694 907.1306 1.5308 934.6963 3.9517 965.2373 39.9318 1005.3049 13.9507 1020.1167 35.2725 1043.0144 31.8547 1053.0622 11.9485 1101.5134 115.4853 1124.4811 28.2696 1143.3596 10.6470 1163.4159 8.7972 1182.9542 45.3566 1207.9734 66.1271 1210.9504 45.4127 1228.4981 355.7387 1255.4837 16.0827 1298.1918 90.0746 1304.9067 6.6091 1311.4813 49.7095 1350.5429 6.9241 1355.0515 1.9194 1404.6069 27.4687 1432.8848 1.9968 1440.5898 45.3779 1441.7790 97.2788 1444.7887 7.5658 1464.7887 81.9528 1497.1736 19.6944 1516.3144 5.4426 1522.1865 67.0243 1524.5886 0.6059 1530.6821 6.3629 1533.3221 21.2775 1540.0340 5.2888 1543.6264 28.5030 1629.8601 33.8527 1727.4159 268.9827 1836.6890 169.8721 3044.2962 51.5684 3047.2733 23.0055 3054.3162 19.6227 3067.5581 27.7634 3085.6323 35.2689 3093.7622 6.7349 3100.4629 24.4638 3114.5510 30.5720 3123.3007 29.1415 3143.5355 31.0759 3164.9010 2.3737 3199.3161 1.3022 3270.7569 2.3170 3297.6933 0.4243 3302.6632 1.2406 > 0.72008 GHz 0.35321 GHz 0.25801 GHz > Gaussian 09, Revision D.01 > Emily Jin $$$$