NIST 07061521593D 1 1.00000 -1842.08742 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 22 23 0 0 0 0 0 0 0 0999 V2000 3.2454 0.1347 -0.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8831 -0.1085 -0.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9565 0.6833 0.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4276 1.7117 1.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7963 1.9383 1.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7200 1.1511 0.5631 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5093 0.4874 0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2989 1.5821 -0.2902 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6747 1.4843 -0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2928 0.2543 -0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5569 -0.8581 0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1790 -0.7309 0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3183 -2.1597 0.8734 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3944 -0.8603 -1.1516 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.0254 0.0964 -0.4917 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5465 -0.8991 -1.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 2.3222 1.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1494 2.7316 1.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7868 1.3186 0.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8063 2.5326 -0.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2565 2.3446 -0.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0442 -1.8088 0.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 1 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 5 2 0 0 0 0 7 3 1 0 0 0 0 7 12 2 0 0 0 0 8 7 1 0 0 0 0 9 8 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 14 1 1 0 0 0 0 15 10 1 0 0 0 0 16 2 1 0 0 0 0 20 8 1 0 0 0 0 21 9 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. > 2015-07-06 > 55712-37-3 > B3LYP/6-31G* > 2.5981 debye > -1842.08742007 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 32.7005 0.1249 54.2697 0.1862 70.1866 0.0516 149.3597 0.2270 172.8692 0.0348 186.9381 0.4618 200.2334 0.2138 235.4837 0.0602 255.5260 0.2464 305.4026 1.0027 383.1287 0.3930 399.7070 4.0285 416.5729 5.5395 434.4894 0.6545 462.5816 2.6842 488.6516 5.9971 498.1655 13.4119 574.8190 3.2686 601.2488 1.2679 669.2668 3.8814 685.6148 10.6657 706.3190 8.0437 726.8554 6.8248 763.8979 14.4684 800.3809 32.3627 836.0598 92.4303 839.3980 26.5813 882.9440 13.8983 904.7358 6.8001 918.0247 0.0890 963.0824 0.2896 979.5725 0.2313 1014.0326 6.0138 1037.6437 21.8200 1096.6482 19.8093 1113.3059 23.2949 1124.2303 56.0685 1130.7411 5.2540 1173.3310 3.7504 1203.8838 0.1158 1276.3169 6.1153 1300.4089 3.6062 1310.3004 5.4144 1328.6428 1.9024 1353.2386 0.6127 1414.6764 19.8089 1462.6221 10.0798 1507.0530 116.9132 1532.6375 8.0596 1599.0866 12.5153 1624.5864 40.2083 1639.9165 33.8908 1651.7480 26.7059 3195.5269 7.1024 3205.6592 3.4854 3211.1240 10.5524 3228.3257 5.0498 3231.6633 1.9548 3235.4204 0.1417 3241.8723 0.3004 > 0.94409 GHz 0.19789 GHz 0.17946 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$