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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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