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All results from a given calculation for CH3OH (Methyl alcohol)

using model chemistry: wB97X-D/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at wB97X-D/6-311G**
 hartrees
Energy at 0K-115.717255
Energy at 298.15K 
HF Energy-115.717255
Nuclear repulsion energy40.435675
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at wB97X-D/6-311G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3932 3761 27.96 63.53 0.30 0.46
2 A' 3131 2995 34.17 72.30 0.53 0.70
3 A' 2995 2865 62.25 140.82 0.05 0.10
4 A' 1515 1449 4.18 14.07 0.72 0.84
5 A' 1498 1433 5.57 6.33 0.70 0.82
6 A' 1389 1329 27.37 2.31 0.74 0.85
7 A' 1111 1063 16.42 6.88 0.45 0.62
8 A' 1083 1036 106.52 0.49 0.70 0.83
9 A" 3047 2914 77.98 72.10 0.75 0.86
10 A" 1500 1435 2.99 15.20 0.75 0.86
11 A" 1183 1131 0.49 4.61 0.75 0.86
12 A" 332 317 128.04 2.89 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 11358.2 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 10864.1 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at wB97X-D/6-311G**
ABC
4.28442 0.83447 0.80544

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-311G**

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability