NIST 08031215093D 1 1.00000 -979.64670 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 6.2997 1.8775 -0.6394 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8414 0.6121 -0.3785 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 2.0518 -0.6631 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9954 -0.4797 -0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3228 0.4901 -0.3674 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6148 -0.3068 -0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0881 0.9540 -0.4247 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7599 1.1152 -0.4463 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2185 3.6158 -0.9849 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.7453 -0.7727 -0.1057 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0960 1.4047 -0.5675 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9653 2.7136 -0.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4186 -1.4568 0.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9317 -1.1303 0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7196 -0.7352 -0.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 3 9 1 0 5 10 1 0 5 11 2 0 7 8 1 0 1 2 1 0 2 4 2 0 4 6 1 0 6 7 2 0 7 3 1 0 1 3 2 0 1 12 1 0 4 13 1 0 6 14 1 0 10 15 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 > 403-16-7 > B3LYP/6-31G* > 2.8362 debye > -979.646698619 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 62.1666 0.8530 111.4884 0.2884 159.3374 0.5766 173.9398 0.2648 240.7830 0.1791 320.2855 0.9054 338.2618 1.2006 359.9585 0.4513 454.3846 1.1726 493.1524 9.5668 534.2696 20.9230 546.4306 0.2784 609.4963 71.7275 629.0690 66.0911 697.4988 54.9261 702.8963 8.1190 757.6641 5.2351 770.6340 72.2152 846.3357 12.5212 893.1115 18.4196 940.0632 11.4995 966.3072 0.1190 1081.0146 19.4217 1135.1078 52.9415 1163.7057 9.6369 1209.7491 338.6244 1275.5475 9.9283 1313.1816 85.0543 1356.2800 5.6430 1393.7087 155.5555 1443.1596 74.8583 1547.2443 60.5666 1631.1428 2.3053 1654.4480 69.1921 1824.1158 284.6928 3224.8287 1.5312 3242.5404 2.6850 3244.6359 0.7856 3699.6151 83.4843 > 1.82622 GHz 0.58724 GHz 0.44436 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$