NIST 07241415013D 1 1.00000 -3219.14209 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 25 26 0 0 0 0 0 0 0 1 V2000 1.8450 -0.8988 -0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0210 -2.2167 -0.0572 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8883 0.0232 -0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2464 1.9901 -1.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0790 0.6576 -1.4645 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 2.7168 -0.5624 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9514 2.8245 -1.3152 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.2028 -0.4394 -0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2797 -2.6483 0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3969 -1.8124 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3114 0.5811 -0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5302 0.0898 -0.6208 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1055 1.7516 0.0854 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8351 0.0574 -1.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9355 2.1179 -0.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7536 0.7763 -0.7658 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8141 -0.5645 -0.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7022 1.0845 -0.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9083 0.0944 -1.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3237 3.7536 -0.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4059 -3.7183 0.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3852 -2.2380 0.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5385 -0.8670 -0.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7049 -0.9834 -1.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1060 2.6792 0.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 4 7 1 0 8 11 1 0 11 12 1 0 11 13 2 0 12 16 1 0 3 8 2 0 8 10 1 0 10 9 2 0 9 2 1 0 2 1 2 0 3 1 1 0 4 5 1 0 5 14 2 0 14 16 1 0 16 15 2 0 15 6 1 0 4 6 2 0 1 17 1 0 3 18 1 0 5 19 1 0 6 20 1 0 9 21 1 0 10 22 1 0 12 23 1 0 14 24 1 0 15 25 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. > 2014-07-24 > U307415 > B3LYP/6-31G* > 2.6353 debye > -3219.14209439 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 29.6316 0.2041 36.7040 0.0013 58.5331 1.0949 76.8250 2.0383 123.9161 4.0590 147.9594 2.2948 193.1392 2.7053 215.2056 1.5924 283.1737 12.6700 340.1237 0.5926 342.4009 3.8443 384.8208 11.8523 389.3603 0.0724 423.7125 0.7407 428.2649 3.5598 510.4708 0.2494 528.0376 13.1330 573.1442 72.0258 630.3966 5.9373 648.6935 1.7463 683.3316 1.4279 703.0767 45.9155 712.3138 15.1284 726.4689 0.6405 768.7168 5.1951 828.0908 19.8847 837.4019 11.6031 859.5043 5.1886 861.6569 34.2039 898.1587 2.1852 910.6429 6.7871 956.3351 0.0410 980.7638 0.2957 993.3159 0.5298 1002.6736 1.2046 1012.8429 2.1697 1025.1325 31.9579 1095.2114 47.9665 1098.5500 3.1809 1120.9836 2.1590 1134.2814 2.1469 1152.2345 11.5133 1214.9811 6.5501 1254.0292 4.4595 1272.6858 43.7066 1280.5234 109.2062 1304.1914 6.0004 1338.2245 0.2859 1352.8503 147.6339 1365.2815 2.2303 1440.3502 75.2705 1454.5495 23.0811 1535.9651 20.1729 1540.6171 129.1212 1567.5329 492.0390 1613.2500 27.9747 1643.1009 92.3095 1649.7084 3.7132 1652.7245 12.1719 1769.3015 170.8042 3175.1014 21.2829 3175.9316 13.4982 3183.4558 32.4583 3197.0887 13.9464 3226.1319 2.1438 3228.6682 2.3082 3234.6491 3.1748 3278.0167 6.1148 3614.9862 16.0969 > 2.07589 GHz 0.11678 GHz 0.11123 GHz > Gaussian 09, Revision D.01 > Emily Jin $$$$