NIST 06261423103D 1 1.00000 -1571.02950 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 25 27 0 0 0 0 0 0 0 0999 V2000 -3.6266 0.1088 -0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4143 -1.2720 -0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0962 -1.7458 -0.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5584 0.9988 -0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2614 0.5132 -0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0329 -0.8652 -0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2438 -1.3951 -0.0658 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2245 1.4214 0.0532 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0401 0.8899 0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2701 -0.4906 0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5655 -0.9816 0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6447 -0.1048 0.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4153 1.2742 0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1091 1.7641 0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5638 -2.2408 -0.5167 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7239 2.4174 0.5285 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2545 -0.7746 0.3942 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.6379 0.5008 -0.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8786 -2.8094 -0.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7168 2.0716 -0.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7287 -2.0521 0.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9177 2.8301 0.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4649 -2.8418 -1.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6107 -2.9409 0.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5218 -1.7145 -0.5666 H 0 0 0 0 0 0 0 0 0 0 0 0 2 15 1 0 13 16 1 0 12 17 1 0 12 11 1 0 11 10 2 0 10 7 1 0 7 6 1 0 6 3 1 0 3 2 2 0 2 1 1 0 1 4 2 0 4 5 1 0 6 5 2 0 5 8 1 0 8 9 1 0 10 9 1 0 9 14 2 0 14 13 1 0 12 13 2 0 1 18 1 0 3 19 1 0 4 20 1 0 11 21 1 0 14 22 1 0 15 23 1 0 15 24 1 0 15 25 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. > 2014-06-26 > R173421 > B3LYP/6-31G* > 3.7810 debye > -1571.02950450 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 15.8237 0.1072 24.1880 0.2671 69.6219 0.0094 138.7297 0.1273 139.9950 0.5074 158.7343 0.7261 193.8931 0.0120 206.5628 0.0197 253.8051 0.5301 270.4549 0.0005 293.2495 2.0707 343.9335 0.0673 353.1207 1.2713 387.2845 2.7690 434.2592 2.1902 451.6876 0.0573 459.8182 2.3081 493.6290 2.1810 523.1667 2.6413 555.3003 1.7345 584.2166 3.1768 596.6508 5.1598 623.5110 0.0005 654.0845 0.0119 680.5968 14.0303 687.1187 0.0141 717.7170 5.1055 756.3319 1.4766 794.9779 16.8883 824.2552 28.8316 851.1954 0.0082 879.0944 92.2216 880.4395 3.0839 881.1309 45.5339 937.6612 1.3875 944.6812 28.3721 983.6924 25.7960 1036.6133 2.8908 1075.4172 4.5058 1137.3794 98.0355 1147.5892 14.5903 1167.9404 7.7464 1197.9326 26.5726 1233.8259 33.3573 1260.4309 10.7389 1278.8165 4.5349 1310.4952 8.2960 1328.0882 43.5354 1350.2683 527.4754 1361.3326 0.3800 1412.3836 14.6673 1444.8294 0.4535 1469.9557 49.8124 1514.7686 5.9586 1527.6265 212.6136 1528.6209 554.4588 1557.2790 217.1930 1621.0855 54.7160 1636.9055 0.8218 1664.4246 1.7204 1689.8329 1.9144 3046.0868 37.4981 3097.8987 18.7325 3129.8266 16.7470 3197.0699 13.8669 3203.5800 3.2848 3219.9743 4.6018 3236.7918 0.5336 3238.1408 0.5985 > 1.13818 GHz 0.17485 GHz 0.15171 GHz > Gaussian 09, Revision D.01 > Sonia Dermer $$$$