NIST 07171404513D 1 1.00000 -3145.98866 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 23 22 0 0 0 0 0 0 0 0999 V2000 86.2684 30.9753 -1.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 84.8322 31.1023 -1.5423 C 0 0 0 0 0 0 0 0 0 0 0 0 83.8442 30.8892 -0.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 84.5021 32.8791 -2.3108 Br 0 0 0 0 0 0 0 0 0 0 0 0 86.5050 29.6692 -0.8040 O 0 0 0 0 0 0 0 0 0 0 0 0 87.0506 31.8745 -0.8566 O 0 0 0 0 0 0 0 0 0 0 0 0 82.6391 30.5515 -0.8780 O 0 0 0 0 0 0 0 0 0 0 0 0 84.1289 31.0163 0.7720 O 0 0 0 0 0 0 0 0 0 0 0 0 87.7814 29.3390 -0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 81.5765 30.3751 0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 87.7063 29.4644 1.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 81.5721 28.9612 0.6565 C 0 0 0 0 0 0 0 0 0 0 0 0 84.6442 30.3817 -2.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 87.9682 28.3096 -0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 88.5474 29.9938 -0.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 81.7036 31.1183 0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 80.6649 30.5917 -0.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 88.6597 29.1541 1.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 87.5093 30.4992 1.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 86.9125 28.8291 1.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 80.7153 28.8332 1.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 81.4910 28.2237 -0.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 82.4855 28.7676 1.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 6 2 0 2 3 1 0 2 4 1 0 3 7 1 0 3 8 2 0 5 9 1 0 7 10 1 0 9 11 1 0 10 12 1 0 2 13 1 0 9 14 1 0 9 15 1 0 10 16 1 0 10 17 1 0 11 18 1 0 11 19 1 0 11 20 1 0 12 21 1 0 12 22 1 0 12 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. > 2014-07-17 > 685-87-0 > B3LYP/6-31G* > 3.7608 debye > -3145.98866180 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 25.1774 0.4741 39.9671 0.3903 49.2479 1.6692 64.4857 1.2001 83.5822 0.3716 102.7167 0.1970 136.7463 0.8019 148.5938 0.2062 175.1411 1.3927 218.8323 3.3553 238.9454 0.8911 266.0397 1.1293 308.2901 6.0153 339.2196 13.4274 360.2742 10.7046 442.9639 2.4366 458.0828 8.7367 585.8793 17.3090 655.2289 20.9191 715.1660 14.3608 769.2965 9.3187 795.7505 0.7879 812.7969 1.1670 830.7034 4.5331 875.1312 19.1797 888.8676 9.0898 945.6763 8.6420 968.8073 1.1448 1041.6415 36.0113 1054.8445 49.7390 1129.1584 49.3029 1130.3500 12.5292 1164.0374 232.2750 1180.8108 234.7256 1209.3001 6.9059 1213.5122 58.2354 1286.8131 244.4203 1335.6149 117.7936 1340.2489 23.3678 1348.1334 148.7717 1419.0382 1.9764 1421.4425 13.2700 1444.9747 6.9569 1445.3427 14.4880 1515.1287 6.6115 1516.1614 8.4843 1518.9565 3.1609 1520.3876 2.4336 1532.8884 10.1561 1536.6379 6.8318 1821.4474 185.5672 1855.5442 174.7339 3062.7157 14.2107 3063.8125 13.8826 3098.3337 27.3713 3099.9429 17.7010 3130.3029 24.5821 3132.0447 24.4730 3141.4235 5.5857 3142.8050 5.1377 3155.8164 1.9434 3162.9798 22.3066 3163.1103 25.1716 > 0.63361 GHz 0.55571 GHz 0.32166 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$