NIST 06201412313D 1 1.00000 -2768.87570 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 17 16 0 0 0 0 0 0 0 0999 V2000 60.1040 0.0302 -0.1661 Br 0 0 0 0 0 0 0 0 0 0 0 0 58.1215 -0.0084 -0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 57.5479 1.3976 0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 56.0028 1.4297 0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 55.4101 0.7366 1.2953 C 0 0 0 0 0 0 0 0 0 0 0 0 55.5107 2.8819 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 57.7972 -0.5283 -0.9584 H 0 0 0 0 0 0 0 0 0 0 0 0 57.9063 -0.6237 0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 57.9351 1.8847 0.9474 H 0 0 0 0 0 0 0 0 0 0 0 0 57.9125 1.9838 -0.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 55.6465 0.8951 -0.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 54.3156 0.7966 1.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 55.6787 -0.3244 1.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 55.7619 1.2172 2.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 54.4157 2.9256 -0.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 55.8902 3.3747 -0.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 55.8456 3.4671 0.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 2 7 1 0 2 8 1 0 3 9 1 0 3 10 1 0 4 11 1 0 5 12 1 0 5 13 1 0 5 14 1 0 6 15 1 0 6 16 1 0 6 17 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. > 2014-06-20 > 107-82-4 > B3LYP/6-31G* > 2.3988 debye > -2768.87569881 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 70.8701 1.3286 100.0923 0.0098 141.3543 0.9449 219.8729 0.4355 228.8180 1.1188 250.2969 0.0568 372.4883 0.6869 404.8696 1.1521 442.3504 0.6053 644.0799 33.0700 762.1651 3.1218 830.1619 1.0620 932.0461 2.8694 939.6634 1.8232 965.8881 0.7684 976.0662 0.1473 1056.7560 1.2990 1092.0820 0.2324 1146.8073 0.3113 1202.1437 6.0748 1231.5466 3.3558 1255.8187 35.7469 1326.3685 0.6111 1347.9109 9.3253 1386.8282 3.5302 1398.3176 10.2382 1430.9400 5.3801 1450.7025 2.8959 1511.2387 1.0705 1517.3754 0.2162 1520.5303 1.1246 1527.3515 2.6223 1535.0747 2.7585 1540.5374 12.4554 3008.9906 18.5251 3038.7611 25.4806 3042.0286 16.4151 3050.2902 21.2884 3088.6860 9.3625 3102.7216 5.4256 3108.4498 46.4318 3111.3596 28.1667 3114.7021 60.1641 3118.6370 28.2156 3184.6134 9.8990 > 6.53088 GHz 0.72752 GHz 0.67944 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$