NIST 08061217063D 1 1.00000 -1106.61547 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 24 24 0 0 0 0 0 0 0 0999 V2000 1.2745 0.5346 0.7322 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5720 1.5538 -0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5274 2.8755 0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1803 3.8303 -0.4334 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8471 3.5003 -1.5568 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8290 2.2516 -1.9638 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1338 1.2082 -1.3106 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8694 0.3322 1.8520 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3521 -0.1134 0.2640 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2508 5.2733 -0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1625 -0.1342 -1.7998 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1599 -1.2317 -2.1852 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7359 1.8883 -3.4171 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0123 0.2451 -0.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4385 -0.2654 -0.8861 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0345 3.1514 1.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3177 5.4587 0.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2934 5.5662 0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1390 5.9160 -0.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9865 1.3322 -1.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4774 -0.2254 -1.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9691 0.2046 -0.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9724 -0.0372 -1.8149 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4490 -1.3491 -0.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 8 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 16 1 0 0 0 0 4 5 2 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 13 1 0 0 0 0 7 11 1 0 0 0 0 9 14 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 12 3 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 15 24 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. > 2012-08-06 > 40108-12-1 > B3LYP/6-31G* > 5.5900 debye > -1106.61547019 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 38.4042 1.2187 45.4129 1.6333 53.1466 0.9243 63.2578 0.1702 98.0579 3.2694 110.2532 2.3357 122.0654 1.9344 155.4165 2.7805 178.0259 0.2501 200.0204 1.2944 235.3393 1.2754 246.7063 4.9720 264.0633 2.2180 308.0802 0.6233 335.1314 3.3486 388.5520 10.4580 423.0431 1.4290 452.8122 3.6833 467.7138 9.1647 525.8220 0.6706 583.3085 8.4013 616.3510 1.7623 628.7071 28.2865 661.7774 1.2194 703.2863 4.9866 762.3541 5.9010 792.1103 5.7444 828.0255 30.7224 836.7087 21.1297 899.7495 9.8299 922.7576 16.0052 967.9819 4.6301 1037.0750 5.9565 1056.5870 24.3589 1071.6397 6.5791 1131.8388 77.3166 1141.6461 15.0792 1185.0597 25.4795 1238.6130 94.0797 1254.2722 67.4816 1285.6485 206.4789 1320.1351 96.3964 1329.4337 72.5991 1392.6773 164.9837 1426.2535 19.0114 1436.5369 13.6498 1450.5606 6.2321 1472.3736 15.5385 1501.8410 6.9454 1513.3553 20.8616 1513.7947 6.5635 1527.9611 3.7967 1546.3253 0.3132 1573.7015 78.3458 1631.7956 131.5380 1829.0705 293.9053 2348.9430 14.7556 3062.5038 5.9731 3066.4485 15.1064 3071.2228 18.9676 3122.3685 5.1868 3126.0279 1.9760 3138.7308 18.4481 3151.5929 11.4914 3152.8461 23.8035 3226.7800 1.4578 > 0.67424 GHz 0.41031 GHz 0.30948 GHz > Gaussian 09, Revision C.01 > Katherine Hafner $$$$