Free Access

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).

Current usage metrics show cumulative count of Article Views (full-text article views including HTML views, PDF and ePub downloads, according to the available data) and Abstracts Views on Vision4Press platform.

Data correspond to usage on the plateform after 2015. The current usage metrics is available 48-96 hours after online publication and is updated daily on week days.

Initial download of the metrics may take a while.