NIST 08031215073D 1 1.00000 -2805.75741 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 16 16 0 0 0 0 0 0 0 0999 V2000 -8.3490 -2.2323 0.5815 Br 0 0 0 0 0 0 0 0 0 0 0 0 -7.6743 -0.3521 0.5614 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6361 0.5433 -0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2664 -0.3173 -0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1666 2.0094 -0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6763 2.1455 -0.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8312 1.1108 -0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6559 -0.0776 1.6183 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6542 0.4392 0.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6529 0.2231 -1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2454 -0.8871 -0.9684 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5640 -0.8221 0.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6980 2.6102 -0.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4533 2.4361 0.8556 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2893 3.1493 -0.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7658 1.2749 -0.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 7 6 2 0 6 5 1 0 5 3 1 0 3 2 1 0 2 4 1 0 7 4 1 0 2 8 1 0 3 9 1 0 3 10 1 0 4 11 1 0 4 12 1 0 5 13 1 0 5 14 1 0 6 15 1 0 7 16 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. > 2012-08-03 > 3540-84-9 > B3LYP/6-31G* > 2.3565 debye > -2805.75741323 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 126.7187 0.6567 185.2553 0.1142 219.2047 0.5695 261.5964 4.6978 391.4217 0.1882 416.7541 0.2422 503.3683 0.6865 633.5740 26.9563 675.6177 30.2261 784.6879 10.1888 849.0014 12.5723 888.7498 5.4621 935.3550 3.9674 943.1615 4.7182 986.9215 4.4757 999.4369 0.1364 1054.2702 3.8999 1082.5939 5.1322 1113.7704 0.2908 1168.4559 2.7322 1191.1167 27.8044 1223.9436 1.7747 1270.6286 16.9281 1296.8603 0.6099 1338.3649 0.4255 1374.8970 8.6116 1386.5665 3.1344 1399.8645 1.8584 1429.1017 0.7178 1506.0191 0.4851 1510.8056 5.2335 1528.3216 3.2103 1736.3617 5.0721 3015.1711 33.6949 3036.5843 13.0114 3052.6973 12.2391 3067.4305 29.2209 3077.8648 13.0781 3108.9736 12.0203 3125.9606 24.0321 3158.1044 7.5382 3180.2372 43.1899 > 4.57821 GHz 0.91488 GHz 0.78662 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$