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Table 6
Vibrational analysis of protonated propylene oxide (C3H6OH+) using B3LYP/6-311++G(d,p).
| Wavenumber | Integral absorbance | Band assignment | |
|---|---|---|---|
| ν(cm−1) | λ(μm) | coefficient (cm molecule−1) | |
| 207.33 | 48.23 | 8.78 × 10−20 | CH3 torsion |
| 325.32 | 30.73 | 4.77 × 10−18 | CCO bending |
| 395.82 | 25.26 | 2.25 × 10−18 | CCC bending |
| 494.41 | 20.22 | 9.16 × 10−18 | ring deformation |
| 748.95 | 13.35 | 2.56 × 10−17 | CO stretching |
| 845.94 | 11.82 | 1.06 × 10−17 | OH torsion |
| 894.73 | 11.17 | 1.03 × 10−17 | CC stretching |
| 936.21 | 10.68 | 1.48 × 10−18 | CH3 wagging, CH2 torsion |
| 982.36 | 10.17 | 5.08 × 10−18 | CH2 rocking, OH bending |
| 1034.35 | 9.66 | 6.07 × 10−18 | CH3 wagging |
| 1134.12 | 8.81 | 1.72 × 10−18 | CH, CH3 bending |
| 1212.99 | 8.24 | 5.40 × 10−19 | CH2 wagging |
| 1225.73 | 8.15 | 6.52 × 10−18 | CH, OH bending |
| 1231.93 | 8.11 | 1.33 × 10−18 | CH3 bending |
| 1303.36 | 7.62 | 2.82 × 10−18 | CC stretching |
| 1404.63 | 7.11 | 1.43 × 10−18 | CH3 deformation |
| 1432.85 | 6.97 | 4.37 × 10−18 | CH3 deformation |
| 1463.20 | 6.83 | 3.78 × 10−18 | CH3 deformation |
| 1492.42 | 3.30 | 6.70 × 10−18 | CH3 deformation |
| 1512.84 | 3.24 | 6.61 × 10−18 | CH2 scissoring |
| 3045.28 | 3.28 | 6.32 × 10−20 | CH3 symmetric stretching |
| 3113.53 | 3.21 | 5.32 × 10−19 | CH3 asymmetric stretching |
| 3146.53 | 3.17 | 7.45 × 10−19 | CH2 asymmetric stretching |
| 3165.61 | 3.15 | 5.55 × 10−20 | CH2 symmetric stretching |
| 3201.52 | 3.12 | 1.5 × 10−19 | CH stretching |
| 3274.58 | 3.05 | 5.14 × 10−19 | CH2 asymmetric stretching |
| 3675.89 | 2.74 | 5.45 × 10−17 | OH stretching |
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