Benzonitrile, 4-amino-3,5-dichloro- NIST 07301310173D 1 1.00000 -1299.03724 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 15 15 0 0 0 0 0 0 0 0999 V2000 6.3389 1.8583 -0.6768 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8843 0.6117 -0.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9651 2.0137 -0.7436 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0241 -0.4643 -0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3019 0.4392 -0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6536 -0.2849 -0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0636 0.9564 -0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5962 -1.6490 0.2072 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7107 1.1339 -0.4936 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3056 3.5829 -1.1863 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.4557 0.2987 -0.1984 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9873 2.6989 -0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4272 -1.4346 0.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3469 1.9591 -0.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1238 0.3127 -0.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 12 1 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 3 10 1 0 0 0 4 6 1 0 0 0 4 13 1 0 0 0 5 11 3 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 7 3 1 0 0 0 7 9 1 0 0 0 9 14 1 0 0 0 9 15 1 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. > 2013-07-30 > 78473-00-4 > Benzonitrile, 4-amino-3,5-dichloro- > B3LYP/6-31G* > 5.2345 debye > -1299.03723721 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 99.8313 0.1533 116.2487 3.0915 124.7973 4.4089 211.2279 0.3392 213.0944 0.1070 298.9446 18.9673 306.2337 1.0910 361.6160 140.3483 384.9197 15.5214 385.4481 180.7840 426.4422 0.2818 430.1902 10.5372 482.2975 2.6618 502.7898 0.0893 508.6130 0.5782 613.7591 0.2487 617.7849 5.1165 721.0582 7.2822 783.3138 15.0566 794.1927 70.0275 897.8673 25.0240 901.4598 0.0964 926.0740 11.5195 1093.0877 60.4630 1097.2418 5.8000 1232.2497 46.7989 1276.6616 1.9063 1354.5599 16.6779 1354.8258 22.8880 1447.3669 8.3354 1531.0738 139.1249 1582.4084 29.2469 1638.0794 1.2653 1685.3262 258.6726 2345.4707 62.4566 3239.7309 0.2395 3240.4319 0.2620 3594.7325 90.9111 3705.2041 48.2974 > 0.83935 GHz 0.74875 GHz 0.39580 GHz > Gaussian 09, Revision D.01 > Jennifer Skerritt $$$$