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

using model chemistry: wB97X-D/CEP-31G*

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/CEP-31G*
 hartrees
Energy at 0K-24.017124
Energy at 298.15K 
HF Energy-24.017124
Nuclear repulsion energy25.100852
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/CEP-31G*
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' 3902 3902 14.44 75.16 0.30 0.46
2 A' 3159 3159 57.54 81.30 0.53 0.70
3 A' 3028 3028 91.88 151.79 0.05 0.10
4 A' 1519 1519 5.66 18.04 0.75 0.86
5 A' 1498 1498 7.68 8.29 0.71 0.83
6 A' 1377 1377 29.17 5.01 0.73 0.84
7 A' 1097 1097 43.24 12.69 0.40 0.57
8 A' 1074 1074 88.64 0.50 0.74 0.85
9 A" 3079 3079 117.09 72.77 0.75 0.86
10 A" 1505 1505 2.14 19.49 0.75 0.86
11 A" 1178 1178 0.22 8.28 0.75 0.86
12 A" 347 347 144.45 3.72 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 11382.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11382.0 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/CEP-31G*
ABC
4.19409 0.81791 0.78925

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/CEP-31G*

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability