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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-23.982923
Energy at 298.15K 
HF Energy-23.982923
Nuclear repulsion energy24.807959
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' 3803 3803 6.33 94.16 0.29 0.45
2 A' 3192 3192 55.10 80.30 0.57 0.72
3 A' 3033 3033 93.56 158.50 0.05 0.09
4 A' 1523 1523 7.15 20.69 0.75 0.86
5 A' 1500 1500 2.59 8.06 0.70 0.82
6 A' 1341 1341 18.10 8.36 0.71 0.83
7 A' 1070 1070 4.68 12.84 0.44 0.61
8 A' 1027 1027 126.54 9.12 0.25 0.40
9 A" 3112 3112 126.07 69.67 0.75 0.86
10 A" 1516 1516 4.87 22.91 0.75 0.86
11 A" 1161 1161 0.00 11.63 0.75 0.86
12 A" 343 343 194.17 6.51 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 11310.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11310.3 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
4.20839 0.78824 0.76225

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