Table 1. Comparison of the normal mode frequencies and IR intensities of methanol obtained with DFT and the ML model within the harmonic oscillator approximation.
# |
ω̃ [cm–1] |
I [km mol–1] |
||||
BP86 | ML | Δω̃ | BP86 | ML | ΔI | |
1 | 331.70 | 346.94 | –15.24 | 119.94 | 117.96 | 1.99 |
2 | 1037.82 | 1030.00 | 7.82 | 90.89 | 81.72 | 9.16 |
3 | 1080.46 | 1092.09 | –11.63 | 34.31 | 53.33 | –19.02 |
4 | 1135.08 | 1138.21 | –3.13 | 0.35 | 0.08 | 0.27 |
5 | 1328.95 | 1320.84 | 8.11 | 23.97 | 44.70 | –20.73 |
6 | 1420.02 | 1416.42 | 3.60 | 1.74 | 8.15 | –6.41 |
7 | 1427.64 | 1422.59 | 5.05 | 5.96 | 2.31 | 3.66 |
8 | 1449.79 | 1449.02 | 0.77 | 8.63 | 3.24 | 5.39 |
9 | 2880.76 | 2892.94 | –12.18 | 74.67 | 65.10 | 9.58 |
10 | 2930.10 | 2961.48 | –31.38 | 85.43 | 67.65 | 17.78 |
11 | 3034.15 | 3054.08 | –19.93 | 29.45 | 31.19 | –1.75 |
12 | 3707.93 | 3707.73 | 0.20 | 21.29 | 19.89 | 1.39 |