NIST 07081523353D 1 1.00000 -3271.94096 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 44 43 0 0 0 0 0 0 0 0999 V2000 17.4422 -0.5586 0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7975 0.3338 -0.3461 Br 0 0 0 0 0 0 0 0 0 0 0 0 18.5116 0.4641 0.6126 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9758 1.0492 -0.5038 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8932 0.6967 1.7386 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9867 2.0751 -0.3305 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3884 1.4780 -0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4718 2.5629 -0.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8936 1.9897 -0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9843 3.0678 -0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4060 2.4974 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5001 3.5726 -0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9216 3.0041 0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0171 4.0757 -0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4385 3.5090 0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5351 4.5780 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9509 4.0031 0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1743 -1.1102 1.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7532 -1.2216 -0.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8623 2.7234 -1.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7605 2.6399 0.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 21.4582 0.8210 0.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 21.5436 0.8529 -1.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 22.3894 3.2222 -1.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2944 3.1991 0.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 23.9828 1.3516 0.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 24.0612 1.3305 -0.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 24.8992 3.6950 -1.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 24.8093 3.7383 0.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 26.5023 1.8999 0.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 26.5675 1.7984 -0.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 27.4087 4.1589 -0.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 27.3335 4.2818 0.7847 H 0 0 0 0 0 0 0 0 0 0 0 0 29.0219 2.4409 1.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 29.0779 2.2740 -0.7476 H 0 0 0 0 0 0 0 0 0 0 0 0 29.9197 4.6319 -0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 29.8577 4.8118 0.7935 H 0 0 0 0 0 0 0 0 0 0 0 0 31.5412 2.9635 1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 31.5944 2.7638 -0.6947 H 0 0 0 0 0 0 0 0 0 0 0 0 32.4340 5.1210 -0.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 32.3796 5.3236 0.8034 H 0 0 0 0 0 0 0 0 0 0 0 0 34.7100 4.7911 0.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 34.0932 3.4819 1.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 34.1500 3.2816 -0.6805 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 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. > 2015-07-08 > 3674-07-5 > B3LYP/6-31G* > 2.3969 debye > -3271.94096025 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 7.9496 0.0759 17.0455 0.1128 20.9745 0.2853 26.7406 0.1420 43.9271 0.1381 47.0801 0.7632 58.4737 0.1213 65.2831 0.7300 89.9309 0.1303 97.9688 0.0843 103.9782 0.1478 114.6025 1.4816 135.5566 0.0672 141.5501 0.1236 161.7121 0.0053 163.6174 0.3107 169.6003 0.0807 185.5870 0.3477 252.8313 0.0210 253.5274 0.6902 293.1192 11.1282 309.3766 0.6770 346.3118 1.0993 394.4291 4.5958 430.7728 0.7418 467.4245 3.4959 505.1942 0.0626 522.4793 4.9916 541.5500 16.3754 679.4442 23.3556 736.6572 5.0942 738.1284 0.9033 742.6899 2.7958 754.2433 0.4225 770.3851 1.5755 774.4856 2.7197 805.7909 0.3209 842.5344 2.8028 863.9505 2.3208 904.1992 0.5192 904.8966 1.6178 924.0878 4.9655 971.0342 1.2987 987.5330 3.5294 999.2441 0.6089 1013.1883 16.5037 1023.2073 1.8362 1037.9134 24.2090 1046.2696 20.4806 1057.8780 10.2256 1064.6927 0.1595 1068.4392 2.7939 1073.1152 1.9222 1074.3542 0.0136 1076.0255 0.4867 1111.4319 1.8318 1144.6351 110.3600 1151.9372 0.7721 1213.6177 1.5724 1228.2229 1.0173 1236.2894 3.7901 1250.3458 42.2894 1255.7599 9.1789 1269.3443 0.1639 1283.2160 5.6422 1299.3331 107.1907 1307.3035 95.9387 1314.7648 138.6002 1333.5532 1.4030 1337.1469 17.7167 1337.6652 22.4232 1343.7251 5.3413 1349.0084 0.4599 1351.3903 10.6334 1355.6483 0.7626 1357.9512 7.5607 1368.0718 5.2811 1395.0829 5.4273 1415.2263 0.6295 1424.4403 0.3350 1426.0186 0.5617 1427.5874 0.2771 1442.0740 1.4084 1442.2566 0.2335 1485.5041 14.0017 1511.5096 0.8297 1511.9941 0.0354 1514.1035 1.8486 1515.5815 0.0748 1516.8328 4.8481 1518.1597 1.3659 1521.5666 0.2075 1527.1651 0.7601 1530.4643 5.7711 1533.2458 0.3164 1538.7639 1.2595 1542.8173 0.6521 1545.6362 5.7630 1823.3297 195.8679 3009.9457 0.2584 3010.3967 0.0868 3012.5579 0.9235 3012.9615 0.0296 3015.7500 0.3737 3017.2190 3.8216 3022.3116 0.3740 3026.8479 14.4199 3029.0343 196.1332 3030.4791 28.1363 3032.0916 12.5758 3035.3159 1.3558 3039.8970 0.2784 3041.4638 43.3650 3045.4359 6.6736 3048.7382 22.2605 3055.0609 1.1499 3063.8129 7.8050 3071.5517 4.3094 3077.5950 226.1061 3090.5088 27.1855 3094.9465 45.4243 3106.1811 69.1915 3110.4103 45.3950 3140.2252 3.4736 3147.5529 21.0916 3225.3988 0.2091 > 2.78165 GHz 0.04254 GHz 0.04234 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$