NIST 07031500063D 1 1.00000 -5021.99067 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 22 24 0 0 0 0 0 0 0 0999 V2000 3.4049 1.2744 0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6445 -0.1018 0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5723 -0.9857 0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0944 1.7579 0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0373 0.8744 0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2759 -0.4976 0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2460 -1.4005 -0.1042 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2396 1.3925 0.0934 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2653 0.4934 -0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0253 -0.8831 -0.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1009 -1.7548 -0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4046 -1.2675 -0.3665 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6395 0.1011 -0.2703 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5694 0.9963 -0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8109 2.7101 0.0091 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.2836 0.6752 -0.3463 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7881 -3.6203 -0.4402 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.2589 -0.7581 0.3246 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7053 2.4202 0.5493 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7424 -2.0532 0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8933 2.8203 0.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2348 -1.9520 -0.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 18 1 0 0 0 0 2 3 2 0 0 0 0 2 1 1 0 0 0 0 3 6 1 0 0 0 0 3 20 1 0 0 0 0 4 1 2 0 0 0 0 4 21 1 0 0 0 0 5 4 1 0 0 0 0 6 7 1 0 0 0 0 6 5 2 0 0 0 0 7 10 1 0 0 0 0 8 5 1 0 0 0 0 9 8 1 0 0 0 0 10 11 2 0 0 0 0 10 9 1 0 0 0 0 11 17 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 22 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 9 2 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. > 2015-07-03 > R172220 > B3LYP/6-31G* > 1.0839 debye > -5021.99067060 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 19.0134 0.0000 43.2322 0.0028 71.6900 0.0428 83.4598 0.0099 137.7592 0.0262 140.3425 0.0260 140.5373 0.0219 160.8393 1.4805 192.7650 0.0345 201.0382 0.2558 205.2105 0.1144 260.1389 0.0056 269.1338 0.0018 277.9742 0.0245 302.0241 0.0298 349.4224 0.1021 362.2532 0.0923 386.6119 1.8934 416.5215 9.2062 450.6474 0.7199 453.3714 1.9945 540.2696 18.1050 547.8602 4.2634 558.5947 4.3030 592.3615 0.7509 619.7173 1.0256 620.9290 7.5932 625.4562 0.0008 655.4269 0.0008 676.7332 4.9710 714.4439 7.2552 719.6634 0.2635 802.6201 42.3259 829.8416 40.7696 855.8875 0.0238 883.4574 21.1169 885.2592 31.8864 946.0663 58.9455 962.4025 149.3785 986.5337 92.5341 1136.4225 111.7733 1182.3058 55.0341 1197.0638 2.3273 1230.7975 18.0037 1259.1918 1.0404 1262.2630 2.4532 1314.8751 8.6112 1328.7674 172.8611 1344.6402 7.8027 1410.3086 11.3969 1450.3190 306.8055 1482.7412 663.5724 1527.8989 517.6952 1600.7703 38.6751 1610.7489 21.6338 1645.7005 13.9082 1669.7744 2.8064 3240.3109 2.0561 3241.8415 0.6739 3250.3662 2.2851 > 0.30514 GHz 0.11713 GHz 0.08464 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$