NIST 07101400293D 1 1.00000 -2144.17492 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 28 28 0 0 0 0 0 0 0 0999 V2000 0.4224 -0.0148 -0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7044 -0.4451 -0.3295 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4501 -1.1946 0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0671 1.1417 -0.0836 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1713 1.7819 -1.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1149 0.3841 -1.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0020 2.4499 -0.6666 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6422 2.6506 -1.3702 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7599 -1.0437 0.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9377 -0.3122 -0.9527 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5214 -0.5277 -1.6849 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6354 -2.2305 0.5172 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9065 -1.8405 0.7389 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2569 -3.3848 0.4901 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8097 1.7686 -0.4149 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 4.1849 -0.4716 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7916 0.3819 -0.5636 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4249 -3.4215 -0.3633 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8811 -2.8927 0.9553 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0032 -2.1823 0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2119 -0.0578 0.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9035 -1.3895 -1.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9268 2.3131 -0.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2120 -4.1587 -0.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8537 -2.6110 -0.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6343 -3.9095 -0.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4125 -3.6875 1.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6623 -2.4136 1.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 17 1 0 0 0 0 3 9 2 0 0 0 0 3 20 1 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 11 1 0 0 0 0 6 10 2 0 0 0 0 7 16 1 0 0 0 0 9 12 1 0 0 0 0 9 21 1 0 0 0 0 10 17 1 0 0 0 0 10 22 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 19 1 0 0 0 0 15 7 1 0 0 0 0 15 23 1 0 0 0 0 17 15 2 0 0 0 0 18 19 1 0 0 0 0 18 24 1 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 19 28 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. > 2014-07-10 > U348149 > B3LYP/6-31G* > 4.0976 debye > -2144.17492198 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 13.1706 0.1061 18.8176 0.1458 36.0704 0.3168 47.3587 1.8849 64.8309 0.0644 79.3339 0.0899 89.8133 0.9937 125.4472 1.9140 147.1022 0.8930 163.9318 0.5956 189.6350 2.3195 206.9353 0.0278 210.5496 0.6313 216.2094 1.1844 220.1003 0.4265 225.9756 3.2894 257.0380 2.3247 300.7707 7.8354 341.1400 16.1362 352.2337 4.3639 354.3264 2.0687 400.1984 6.8076 446.8909 6.6972 482.0049 5.4719 530.6509 0.4981 532.4833 6.4927 546.8352 24.6190 605.4081 0.6870 646.1264 0.1154 656.5174 2.4950 687.7519 1.0462 712.9102 23.5536 766.9597 24.6870 768.4165 15.3524 812.8467 37.0929 831.1526 33.2998 877.1946 19.3624 879.9425 17.1813 899.3493 21.6946 916.1335 4.7007 919.2039 0.2977 980.3154 16.4221 1012.2092 43.4877 1031.0370 32.3342 1051.2356 14.4061 1052.7037 92.7633 1129.0500 62.0886 1160.9301 395.8935 1165.0711 486.4318 1204.7657 2.5788 1221.7652 35.2413 1227.9510 41.7957 1260.5063 199.8978 1316.0230 69.6183 1323.5981 975.1922 1342.4243 10.9273 1347.3244 76.6371 1421.0704 30.2846 1429.6619 52.0314 1444.1512 10.8132 1464.3809 203.4908 1516.2957 8.9893 1519.0721 4.4634 1536.4352 7.2937 1600.8166 74.5856 1630.5488 67.4987 1723.1403 0.1955 1799.8887 242.1874 1813.0356 73.4580 3062.7408 16.9246 3097.1171 25.9335 3130.3469 26.0123 3140.4601 5.4887 3161.1012 27.6089 3227.5624 0.0269 3233.0332 0.2507 3247.1110 0.9316 3301.9548 18.1617 > 0.68929 GHz 0.08320 GHz 0.07488 GHz > Gaussian 09, Revision D.01 > Sarah Pan $$$$