NIST 08101209283D 1 1.00000 -2852.67230 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 11 11 0 0 0 0 0 0 0 0999 V2000 1.1831 -0.3346 0.2439 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6600 0.4656 -0.7263 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5320 -0.4091 0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7597 0.8285 -1.3626 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9289 0.3309 -0.8860 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6910 1.9705 -2.8518 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.4124 -1.1869 1.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5619 -0.7768 0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3965 -1.2955 0.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5388 -0.6721 2.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0054 -2.1839 1.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 3 7 1 0 4 6 1 0 3 5 2 0 5 4 1 0 4 2 2 0 2 1 1 0 3 1 1 0 1 8 1 0 7 9 1 0 7 10 1 0 7 11 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. > 2012-08-10 > 26557-90-4 > B3LYP/6-31G* > 4.5572 debye > -2852.67229966 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 61.8286 0.0502 167.4517 7.1235 207.6984 2.9607 319.3057 0.3635 351.7361 1.5695 396.2800 2.6902 525.1552 75.2797 688.6580 21.8677 701.0745 3.5650 726.0964 3.4942 996.3628 21.4644 1003.9242 0.0742 1071.3710 14.3443 1076.9213 2.9375 1154.9442 17.1698 1275.2661 137.5256 1321.1288 86.3082 1420.5999 2.4065 1445.2367 0.6504 1467.1946 79.4944 1511.4154 8.7707 1528.4961 1.6578 1591.5257 62.4045 3057.5118 15.0585 3113.9807 11.0854 3166.1167 2.4412 3645.4942 68.7090 > 6.71708 GHz 0.88389 GHz 0.78495 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$