NIST 07241415013D 1 1.00000 -3247.16109 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 4.2002 0.6399 0.4324 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3521 -0.3560 0.7328 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9690 1.1018 -0.8334 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8297 -0.2057 -0.7326 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3025 -0.0307 -0.9705 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5877 -0.1882 -2.3167 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1391 0.2512 -0.1509 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3928 0.7027 -3.7179 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0604 -0.6206 -3.4531 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4996 1.7476 -3.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6191 0.9897 -4.1960 F 0 0 0 0 0 0 0 0 0 0 0 0 9.7880 -0.8998 -2.9587 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8710 0.1259 -2.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2315 1.4475 -3.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9793 2.8519 -2.7416 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.9826 1.3992 1.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2675 0.1262 0.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0845 -1.3633 1.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0950 0.0608 1.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4060 1.2441 -1.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5784 1.9916 -0.6503 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4357 -0.9802 -1.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7870 -1.4058 -3.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7921 2.7670 -3.7313 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4889 -1.9192 -2.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 5 6 1 0 5 7 2 0 6 13 1 0 8 11 1 0 14 15 1 0 1 2 1 0 2 4 1 0 4 3 1 0 1 3 1 0 8 9 1 0 9 12 2 0 12 13 1 0 13 14 2 0 14 10 1 0 8 10 2 0 1 16 1 0 1 17 1 0 2 18 1 0 2 19 1 0 3 20 1 0 3 21 1 0 4 22 1 0 9 23 1 0 10 24 1 0 12 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 > U299074 > B3LYP/6-31G* > 2.1183 debye > -3247.16108970 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 22.6568 0.3009 38.9605 0.6140 44.1843 0.3676 58.9990 0.2700 110.4375 0.4426 144.9319 1.1190 173.4605 0.5927 183.4811 0.1621 202.9105 1.0068 272.9912 3.8997 281.8870 0.6409 313.9177 9.1250 387.2377 2.4678 400.7279 7.2821 465.0405 3.2064 511.6631 3.8541 520.7294 5.1603 583.1752 1.7585 597.3468 1.2267 684.1304 5.5801 692.2819 3.4887 711.6441 2.4843 743.9485 0.2478 779.6308 15.2212 801.9761 3.4324 809.0527 6.3543 858.6071 26.0826 887.8123 19.8235 897.4101 26.3603 912.2639 27.8552 946.1845 2.5028 949.9500 3.0789 961.2302 5.8221 968.5139 2.0883 1035.7704 12.6900 1052.7021 35.4852 1059.4432 76.5115 1135.4060 124.1253 1146.2420 7.0427 1154.7716 392.7017 1221.9039 80.5223 1224.5427 37.9916 1250.7295 13.7993 1264.0330 0.2269 1274.9012 2.0556 1278.0215 40.6632 1296.3046 2.9517 1299.5295 32.0343 1304.7851 9.5820 1337.2237 1.8241 1396.7177 71.7450 1437.9312 3.3545 1508.7562 1.9908 1516.1967 3.0489 1532.8698 211.1787 1539.7757 1.5520 1640.4427 15.3909 1657.1120 47.6027 1850.6692 160.0613 3073.8406 43.6410 3083.9853 55.9413 3087.8563 2.6283 3099.8867 7.7804 3119.8593 11.1262 3139.3215 10.5582 3147.2047 45.9446 3219.5375 2.8804 3235.5142 1.7839 3246.2309 1.0168 > 0.85745 GHz 0.27737 GHz 0.22207 GHz > Gaussian 09, Revision D.01 > Emily Jin $$$$