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

using model chemistry: wB97X-D/6-31G*

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/6-31G*
 hartrees
Energy at 0K-115.677145
Energy at 298.15K 
HF Energy-115.677145
Nuclear repulsion energy40.396627
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/6-31G*
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' 3863 3664 20.10 72.76 0.30 0.46
2 A' 3160 2997 34.00 70.91 0.55 0.71
3 A' 3017 2861 61.67 122.07 0.06 0.12
4 A' 1550 1470 4.08 20.60 0.73 0.85
5 A' 1522 1444 6.13 9.37 0.68 0.81
6 A' 1412 1339 31.55 3.60 0.74 0.85
7 A' 1127 1069 27.69 7.00 0.45 0.62
8 A' 1092 1036 98.57 0.97 0.75 0.86
9 A" 3069 2911 82.76 69.38 0.75 0.86
10 A" 1536 1456 2.14 22.11 0.75 0.86
11 A" 1198 1136 0.61 7.72 0.75 0.86
12 A" 345 327 136.52 3.56 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 11444.3 cm-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 10854.9 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/6-31G*
ABC
4.25912 0.83514 0.80542

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31G*

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability