NIST 06131401533D 1 1.00000 -2375.69814 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 21 23 0 0 0 0 0 0 0 0999 V2000 -1.4320 -0.3587 -0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1517 -0.0651 -0.6883 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9267 -0.7141 -0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7695 -1.6339 0.9543 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5005 -1.9323 1.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5719 -1.2829 0.8506 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7854 0.0702 -0.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6100 -0.6391 0.3821 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9926 -0.4976 0.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5628 0.3825 -0.5196 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7627 1.1000 -1.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3705 0.9541 -1.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8904 -1.4547 1.2061 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3692 1.8399 -2.5466 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.5622 2.1833 -2.5347 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.9761 -1.3930 1.5186 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5502 -0.3719 -0.6776 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0024 0.6386 -1.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6445 -2.1115 1.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6477 -2.6389 2.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6374 0.5182 -0.5384 H 0 0 0 0 0 0 0 0 0 0 0 0 12 14 1 0 11 15 1 0 9 16 1 0 3 17 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 13 1 0 13 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 7 2 0 8 7 1 0 7 1 1 0 6 1 1 0 1 2 2 0 3 2 1 0 2 18 1 0 4 19 1 0 5 20 1 0 10 21 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. > 2014-06-13 > R29261 > B3LYP/6-31G* > 1.4961 debye > -2375.69814435 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 50.5550 0.0205 69.7047 0.1961 102.3160 0.0442 104.8396 0.0039 169.8818 0.2010 171.0006 0.0094 184.2053 1.3135 205.9290 0.0620 234.5971 0.6399 306.3325 0.1297 308.6242 0.0030 344.7449 0.3000 345.1800 0.0741 382.7085 1.0809 390.1530 2.4045 405.4057 1.8983 440.4854 1.7183 542.8666 4.6299 545.3487 0.8519 560.8229 26.0054 595.9481 0.5065 623.8103 0.0301 629.6009 8.1679 684.1483 2.6424 704.4015 50.8077 720.6175 1.0359 751.8457 0.0352 800.7215 74.4624 825.6897 33.7631 845.8594 3.4561 866.4494 15.6087 894.4249 11.5697 912.3708 0.4018 949.2514 0.0910 965.9982 8.2028 1078.3316 65.5181 1099.1694 168.2429 1151.2950 1.7152 1182.9298 29.4437 1230.0661 1.6898 1261.7277 109.6955 1282.0102 8.2169 1299.1003 14.8592 1343.5564 30.5882 1367.7847 1.6470 1394.2043 55.0529 1462.7177 114.4402 1487.4241 39.1617 1505.1857 92.0899 1608.1502 11.0209 1629.2890 4.5365 1631.9582 15.3711 1673.7303 0.6097 3225.5513 0.2929 3238.0808 1.4149 3244.3086 2.4268 3257.6152 0.7804 > 0.45822 GHz 0.20724 GHz 0.14270 GHz > Gaussian 09, Revision D.01 > Sonia Dermer $$$$