NIST 07241404563D 1 1.00000 -1457.70886 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 23 24 0 0 0 0 0 0 0 0999 V2000 7.0364 3.4389 0.0705 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.1418 1.9504 -0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8006 0.7116 -0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7522 2.0503 -0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9921 -0.4258 -0.5156 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2751 0.5296 -0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9713 0.9120 -0.4811 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6069 -0.3232 -0.5834 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8247 -0.4200 0.6126 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1513 1.2415 -1.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6453 -1.7766 -0.8157 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.1951 -0.6480 0.6705 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5248 1.0176 -1.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0529 0.0732 -0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3901 -0.1878 -0.0741 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2820 3.0229 -0.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4659 -1.3954 -0.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8909 0.9849 -0.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1668 -0.9763 1.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7571 1.9692 -1.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6166 -1.3743 1.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1870 1.5748 -1.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8676 0.3799 -0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 6 1 0 8 11 1 0 14 15 1 0 2 3 1 0 3 5 2 0 5 8 1 0 8 7 2 0 7 4 1 0 2 4 2 0 6 9 1 0 9 12 2 0 12 14 1 0 14 13 2 0 13 10 1 0 6 10 2 0 4 16 1 0 5 17 1 0 7 18 1 0 9 19 1 0 10 20 1 0 12 21 1 0 13 22 1 0 15 23 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. > 2014-07-24 > 53905-28-5 > B3LYP/6-31G* > 1.8283 debye > -1457.70885646 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 45.0849 0.7307 58.3269 0.4626 84.9253 0.5519 102.8534 0.3873 175.4922 0.0504 186.4481 0.6399 256.4603 1.2045 301.5612 0.9746 314.3103 0.4841 331.4919 0.0386 345.5281 1.5875 371.7990 117.8215 413.8109 11.1556 423.8823 0.6037 457.2483 3.4392 477.8772 4.4557 530.6759 7.1525 583.2301 23.0120 589.9528 20.6555 592.8826 11.0125 654.7694 1.0507 692.0142 1.3461 721.0522 0.8386 739.2708 1.8038 803.8420 5.7162 816.0733 12.2410 823.2237 25.9204 847.1281 32.1880 857.4813 19.1163 903.6604 8.1431 944.8880 0.6726 952.2586 0.1439 963.2367 0.2110 1024.0472 30.5055 1041.5267 44.5231 1092.4850 8.3618 1124.3441 50.8622 1137.7617 14.6752 1166.6544 6.8728 1208.5688 170.6507 1212.0240 50.5720 1278.3052 1.4644 1291.7292 13.6074 1313.7951 123.7595 1327.6132 2.8085 1338.6260 4.2142 1383.1222 40.9137 1421.2525 18.2661 1475.7944 50.9769 1508.4857 78.7930 1566.9724 78.2182 1604.8248 10.8890 1635.9230 31.8190 1642.1793 15.4601 1674.3536 80.8352 3171.3202 24.0413 3195.9651 6.9690 3216.2933 7.7360 3219.2813 1.3824 3220.2926 4.2432 3225.5805 0.6855 3233.8356 1.9727 3749.9634 57.2901 > 0.75912 GHz 0.27203 GHz 0.20927 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$