Journal of Atomic and Molecular Physics / 2011 / Article / Tab 3 / Research Article
Molecular Structure and Vibrational Analysis of 1-Bromo-2-Chlorobenzene Using ab initio HF and Density Functional Theory (B3LYP) Calculations Table 3 Comparative values of IR intensity and Raman activity between HF/6-31+G (d, p), B3LYP/6-31+G (d, p), and B3LYP/6-311++G (d, p) of 1-bromo-2-chlorobenzene.
S. no. Observed frequency (cmā1 )
Calculated with HF/6-31+G (d, p)
Calculated with B3LYP/6-31+G (d, p)
Calculated with B3LYP/6-311++G (d, p) IR intensity (Ai) Raman activity (I) IR intensity (Ai) Raman activity (I) IR activity (I) Raman intensity (Ai) 1 3070 5.51 234.74 4.11 280.35 3.34 241.41 2 3060 3.84 23.15 3.04 29.11 2.55 62.85 3 3055 8.89 104.63 7.76 121.31 6.52 114.39 4 3030 1.71 49.57 1.56 53.97 1.32 50.37 5 1600 9.54 28.55 11.09 26.93 10.37 23.82 6 1570 4.72 10.62 4.55 11.42 4.385 11.71 7 1460 59.39 2.89 53.84 1.95 55.74 1.80 8 1440 23.59 0.07 19.83 0.08 20.07 0.06 9 1260 5.37 0.20 0.56 9.05 0.56 9.31 10 1170 0.73 1.96 4.53 0.15 4.37 0.09 11 1130 17.33 6.72 0.04 0.54 0.07 5.27 12 1110 12.72 5.38 3.81 2.10 3.90 2.33 13 1105 3.30 16.07 33.39 18.7 33.63 16.32 14 1040 0.02 1.08 0.03 1.32 13.09 42.11 15 1030 12.96 36.80 12.10 42.04 41.75 2.78 16 1010 36.93 7.61 40.70 2.29 0.03 0.09 17 970 1.78 0.18 0.01 0.32 1.34 0.07 18 940 0.32 0.70 1.36 0.27 0.00 0.04 19 860 0.03 0.47 0.02 0.15 68.52 0.00 20 760 84.39 0.62 66.42 0.34 21.66 1.43 21 720 17.54 0.79 18.95 1.43 0.33 0.49 22 650 13.15 9.17 12.70 7.44 12.97 7.01 23 560 0.00 0.03 0.02 0.04 0.04 0.28 24 460 7.97 0.02 7.32 0.04 6.08 13.53 25 440 5.38 15.45 6.01 13.69 4.78 0.07 26 380 0.64 4.54 0.66 3.69 0.07 4.05 27 280 0.48 3.24 0.66 2.50 0.74 2.65 28 240 1.45 0.80 1.41 0.95 1.50 0.62 29 170 0.15 1.08 0.19 1.24 0.15 1.44 30 140 0.04 2.19 0.04 2.59 0.08 2.24