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

using model chemistry: wB97X-D/STO-3G

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/STO-3G
 hartrees
Energy at 0K-114.164044
Energy at 298.15K 
HF Energy-114.164044
Nuclear repulsion energy39.291469
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/STO-3G
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' 3799 3799 38.12 38.81 0.29 0.45
2 A' 3469 3469 1.65 28.63 0.69 0.81
3 A' 3262 3262 13.36 39.88 0.03 0.06
4 A' 1698 1698 2.92 17.05 0.75 0.86
5 A' 1626 1626 1.44 3.78 0.74 0.85
6 A' 1603 1603 11.54 8.82 0.70 0.83
7 A' 1187 1187 0.47 6.52 0.39 0.56
8 A' 1107 1107 21.36 0.51 0.66 0.80
9 A" 3403 3403 14.73 27.50 0.75 0.86
10 A" 1678 1678 3.29 16.21 0.75 0.86
11 A" 1200 1200 1.12 4.66 0.75 0.86
12 A" 403 403 65.43 6.02 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 12217.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12217.3 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/STO-3G
ABC
4.04419 0.79250 0.75958

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/STO-3G

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability