NIST 07061517433D 1 1.00000 -860.72108 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 17 17 0 0 0 0 0 0 0 0999 V2000 -0.6793 -0.9454 0.0872 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6866 -0.9413 0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0848 0.3976 0.2525 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 1.3179 -0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1628 0.3992 0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3736 -1.9222 0.0372 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0430 2.6247 0.6233 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0101 1.5627 -1.6825 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7237 0.7698 -0.1513 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4085 0.5437 1.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0591 0.5248 -0.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0964 2.4290 1.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8532 3.2206 0.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9151 3.2215 0.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1001 0.6199 -2.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9083 2.0628 -2.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8575 2.2022 -1.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 2 6 2 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 7 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 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. > 2015-07-06 > 58629-01-9 > B3LYP/6-31G* > 5.3352 debye > -860.721078864 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 98.3876 1.7039 158.2713 2.8188 204.1091 1.1260 209.1892 1.3648 230.6438 0.3390 266.3402 0.5239 298.5628 2.4970 333.4942 0.5017 365.6694 1.2294 469.0097 3.8290 487.5102 5.9757 568.4402 3.3247 623.2529 6.5844 696.8157 6.9570 747.8927 26.2363 844.8177 2.1685 942.8126 0.9458 958.3594 4.4729 986.8704 1.8820 1002.7680 47.3887 1043.4894 2.2996 1052.8458 17.4765 1086.0084 113.7209 1180.5766 141.2635 1213.0327 4.3887 1241.8772 36.6062 1296.7440 32.9443 1304.1178 52.6323 1410.6938 22.2847 1433.1015 12.0565 1452.3052 12.1138 1509.5128 0.3452 1520.0443 1.1268 1529.2717 10.9884 1537.4757 4.3429 1542.2546 3.2335 1904.9062 500.0797 3058.4181 10.0454 3062.8400 9.5536 3074.6862 35.2180 3127.3869 4.6977 3131.5547 24.7592 3142.1120 6.3982 3145.0918 14.2301 3149.6399 24.9961 > 1.67286 GHz 1.54700 GHz 0.98206 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$