NIST 07081518483D 1 1.00000 -1739.32249 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 18 18 0 0 0 0 0 0 0 0999 V2000 6.3814 1.8868 -0.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8690 0.6279 -0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9787 1.9873 -0.7419 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2356 3.0688 -1.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0438 -0.4516 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6329 0.2921 -0.1131 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6634 -0.2913 -0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1279 0.9326 -0.4138 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2373 3.5030 -1.2341 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.8058 -1.0729 0.3667 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3103 1.4108 0.5318 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2772 0.2853 -2.1495 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.3003 2.8719 -0.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0161 3.3661 -2.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9960 3.9268 -0.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4863 -1.3941 0.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0073 -1.1171 0.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0546 1.0787 -0.4687 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 6 1 0 0 0 0 2 5 2 0 0 0 0 3 9 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 6 10 2 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 7 17 1 0 0 0 0 8 3 1 0 0 0 0 8 18 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. > 2015-07-08 > 80563-86-6 > B3LYP/6-31G* > 4.1481 debye > -1739.32248560 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 41.0584 0.4306 69.4757 0.3692 113.8044 1.4850 132.1953 0.9201 180.3457 1.1982 220.8220 1.9677 252.1373 2.5029 269.2295 1.7870 285.7359 2.1008 302.1801 0.4030 327.9095 14.8549 349.1207 0.7853 400.7616 9.6637 482.4503 56.8643 504.3040 31.0110 517.9401 11.1813 539.7222 76.2210 573.9801 72.8797 604.7796 123.9080 701.4358 15.1782 767.2083 15.5599 799.1130 23.6440 813.6360 7.2134 935.9493 0.1711 990.6540 0.2988 1032.8442 18.0484 1069.0879 1.5145 1075.5282 44.3080 1112.4767 9.1843 1143.0027 189.0524 1190.5802 0.8764 1229.4069 13.1449 1244.7136 0.5820 1333.0586 25.1252 1354.4528 117.0514 1448.8863 7.4260 1468.5718 4.9214 1479.6333 45.2081 1510.3280 7.5008 1527.8951 9.5897 1612.9225 2.9715 1636.5538 4.6808 3069.9710 3.3265 3120.2155 3.8365 3214.1004 3.8689 3218.3241 1.0702 3231.5590 2.2832 3251.1988 4.9662 > 1.13556 GHz 0.41268 GHz 0.35132 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$