NIST 06171412463D 1 1.00000 -998.33372 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 24 24 0 0 0 0 0 0 0 0999 V2000 5.9458 1.4522 -1.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7070 0.3259 -0.7952 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3270 -0.4845 0.2737 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2042 -0.1583 1.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4608 0.9770 0.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8067 1.7890 -0.3666 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9885 3.0353 -0.6097 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9921 3.9507 0.1783 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2110 3.1004 -1.7121 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9764 1.9492 -2.5534 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8046 2.2891 -3.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4626 1.1355 -4.4123 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4797 2.4800 -2.4341 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.5901 0.0976 -1.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9180 -1.3636 0.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9144 -0.7794 1.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6007 1.2537 1.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8757 1.7337 -3.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7495 1.0758 -1.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9374 2.5424 -2.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0562 3.1902 -4.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6212 1.4027 -5.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3114 0.8819 -5.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1818 0.2304 -3.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 1 13 1 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 1 6 2 0 2 14 1 0 3 15 1 0 4 16 1 0 5 17 1 0 10 18 1 0 10 19 1 0 11 20 1 0 11 21 1 0 12 22 1 0 12 23 1 0 12 24 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. > 2014-06-17 > R31426 > B3LYP/6-31G* > 4.8976 debye > -998.333718893 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 34.9657 0.4622 44.3580 1.2822 64.3405 0.0776 71.7423 0.8005 132.4104 0.5623 141.8807 0.8762 169.3241 1.4379 199.4313 2.1849 233.9870 0.0043 272.7231 0.5584 301.3338 2.0507 355.5226 4.4113 391.0611 3.2982 422.0658 3.4904 457.2317 10.1033 479.8391 2.4345 600.2168 0.1763 642.4877 20.5652 696.6372 16.6976 727.9405 0.9348 758.0980 33.0820 773.7928 1.4010 782.6000 6.1750 786.7841 20.8842 881.8808 0.1239 909.9108 1.2994 924.0767 7.4526 954.4726 1.9457 990.3927 0.0417 1025.6776 32.9780 1055.6859 10.1185 1060.6000 22.3864 1077.1096 36.6573 1145.5471 113.1658 1157.0218 8.8529 1163.5933 65.9450 1195.5462 1.3503 1197.1672 1.3920 1278.2350 166.5616 1287.7645 24.9114 1313.5822 238.6417 1337.4159 8.0954 1341.5539 6.0163 1355.0484 0.9717 1443.2089 2.2658 1446.5229 7.6840 1479.3940 33.2018 1515.5464 13.2072 1522.8158 1.0835 1531.0318 7.5521 1535.0335 1.6498 1547.2463 4.2684 1624.6723 5.5018 1650.6493 15.0860 1832.5194 323.6308 3047.2592 16.2510 3054.8848 2.9844 3062.8764 46.4271 3087.5433 0.5262 3106.7304 3.7880 3123.0528 61.0057 3125.1140 33.0252 3196.2506 0.6949 3206.0267 6.7564 3217.3694 12.2875 3226.5909 5.3875 > 0.88404 GHz 0.45378 GHz 0.43932 GHz > Gaussian 09, Revision D.01 > Sonia Dermer $$$$