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Table 5
Vibrational analysis of propylene oxide using B3LYP/6-311++G(d,p).
| Wavenumber | Integral absorbance | Band assignment | Exp. value | |||
|---|---|---|---|---|---|---|
| ν(cm−1) | λ(μm) | coefficient (cm molecule−1) | (Hudson et al. 2017) | |||
| 218.85 | 45.84 | 1.31 × 10−19 | CH3 torsion | |||
| 367.62 | 27.20 | 1.23 × 10−18 | CCC bending | |||
| 411.41 | 24.30 | 1.19 × 10−18 | CCO bending | |||
| 752.24 | 13.29 | 2.47 (1.43)(a) × 10−18 | ring deformation | 742.0 | ||
| 826.19 | 12.10 | 15.6 (9.53)(a) × 10−18 | ring deformation | 825.9 | ||
| 905.22 | 11.04 | 8.69 (4.8)(a) × 10−19 | CH2 rocking | 896.7 | ||
| 961.52 | 10.40 | 4.23 (2.35)(a) × 10−18 | CC stretching or CH3 rocking | 948.3 | ||
| 1038.38 | 9.63 | 3.08 (2.46)(a) × 10−18 | CH3 wagging | 1027.3 | ||
| 1119.31 | 8.93 | 2.01 × 10−18 | CH2 rocking | |||
| 1149.97 | 8.69 | 8.84 × 10−19 | CH2 wagging | |||
| 1163.75 | 8.59 | 8.85 × 10−19 | CH3 bending | |||
| 1185.69 | 8.43 | 2.54 × 10−19 | CH bending | |||
| 1291.89 | 7.74 | 1.52(1.47)(a) × 10−18 | CH bending, ring deformation | 1266 | ||
| 1401.63 | 7.13 | 7.90(2.57)(a) × 10−19 | CH3 deformation | 1408 | ||
| 1434.36 | 6.97 | 5.23 × 10−18 | CC stretching | |||
| 1473.10 | 6.78 | 1.70 × 10−18 | CH3 deformation | |||
| 1486.40 | 6.72 | 1.78 × 10−18 | CH3 deformation | |||
| 1520.59 | 6.57 | 1.98 × 10−18 | CH2 scissoring | |||
| 3027.69 | 3.30 | 3.98 × 10−18 | CH3 symmetric stretching | |||
| 3087.79 | 3.24 | 5.92 × 10−18 | CH2 asymmetric stretching | |||
| 3089.63 | 3.23 | 4.84 × 10−18 | CH2 symmetric stretching | |||
| 3098.32 | 3.22 | 1.12 × 10−18 | CH stretching | |||
| 3116.85 | 3.20 | 1.02 × 10−17 | CH stretching | |||
| 3179.24 | 3.14 | 5.70 × 10−18 | CH2 asymmetric stretching | |||
References. (a) Hudson et al. (2017).
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