Research Article
Molecular Modeling and Spectroscopic Studies of Benzothiazole
Table 3
Comparative values of IR and Raman intensities between HF/6-311G++(d, p) and B3LYP/6-311G++(d, p) of benzothiazole.
| HF/6-311G (d, p) | HF/6-311++G (d, p) | B3LYP/6-311++G (d, p) | IR intensity | Raman intensity | IR intensity | Raman intensity | IR intensity | Raman intensity |
| 8.55 | 31.44 | 7.69 | 16.97 | 12.75 | 32.04 | 0.87 | 10.21 | 1.58 | 7.93 | 1.23 | 7.36 | 1.11 | 15.00 | 1.26 | 14.27 | 1.19 | 13.42 | 14.98 | 26.31 | 17.53 | 25.42 | 22.89 | 22.11 | 1.14 | 24.06 | 0.97 | 16.81 | 1.513 | 19.92 | 12.88 | 9.86 | 11.17 | 7.72 | 10.50 | 5.311 | 0.17 | 6.11 | 2.07 | 3.90 | 1.79 | 4.11 | 6.63 | 3.63 | 5.86 | 3.62 | 6.73 | 2.43 | 3.04 | 2.78 | 4.66 | 2.08 | 4.05 | 2.15 | 4.84 | 5.27 | 5.06 | 5.14 | 5.06 | 2.90 | 16.16 | 8.09 | 14.71 | 9.23 | 18.48 | 11.02 | 20.38 | 6.69 | 26.21 | 3.72 | 23.66 | 1.91 | 14.24 | 3.81 | 15.91 | 3.61 | 10.31 | 3.08 | 88.08 | 0.38 | 78.09 | 4.38 | 78.12 | 0.52 | 11.60 | 18.23 | 24.84 | 13.09 | 17.20 | 4.92 | 12.48 | 4.88 | 10.48 | 10.79 | 2.23 | 1.10 | 15.42 | 2.25 | 16.04 | 6.34 | 10.29 | 9.35 | 0.58 | 1.192 | 5.73 | 2.50 | 13.25 | 17.50 | 12.94 | 2.06 | 7.02 | 1.59 | 1.43 | 1.99 | 3.15 | 1.57 | 4.43 | 1.34 | 1.70 | 2.25 | 2.39 | 0.65 | 0.82 | 0.11 | 7.34 | 18.81 | 3.40 | 0.08 | 8.71 | 3.65 | 1.30 | 7.484 | 12.76 | 5.03 | 16.28 | 9.62 | 8.45 | 1.82 | 1.98 | 0.18 | 1.16 | 0.13 | 7.05 | 0.10 | 0.07 | 2.50 | 1.02 | 2.27 | 16.98 | 4.84 | 34.14 | 3.30 | 40.98 | 3.72 | 7.68 | 0.81 | 27.04 | 0.98 | 14.87 | 1.57 | 8.36 | 1.87 | 6.66 | 0.87 | 29.51 | 0.63 | 19.58 | 0.29 | 10.29 | 9.44 | 13.58 | 13.94 | 9.66 | 13.7 | 16.35 | 3.27 | 8.27 | 2.84 | 0.99 | 1.65 | 98.69 | 9.45 | 112.55 | 19.48 | 108.78 | 11.77 | 0.30 | 2.40 | 0.15 | 1.97 | 0.06 | 2.14 | 7.94 | 6.26 | 4.21 | 5.60 | 4.37 | 10.42 | 13.26 | 10.55 | 9.96 | 9.44 | 3.21 | 6.44 | 23.65 | 2.74 | 14.21 | 2.44 | 10.14 | 3.24 | 23.43 | 15.30 | 12.95 | 13.86 | 9.55 | 16.75 |
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