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

using model chemistry: MP2/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-31G
 hartrees
Energy at 0K-115.204009
Energy at 298.15K-115.208170
HF Energy-114.985767
Nuclear repulsion energy39.373530
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 MP2/6-31G
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' 3658 3500 7.59 86.56 0.30 0.46
2 A' 3204 3065 26.45 65.06 0.57 0.73
3 A' 3050 2918 41.65 116.06 0.06 0.11
4 A' 1581 1512 3.71 21.30 0.75 0.85
5 A' 1529 1463 4.82 7.98 0.65 0.79
6 A' 1390 1330 18.98 8.60 0.72 0.84
7 A' 1079 1033 26.92 6.17 0.59 0.75
8 A' 976 934 80.30 7.04 0.28 0.44
9 A" 3118 2983 70.49 59.52 0.75 0.86
10 A" 1570 1503 3.11 23.16 0.75 0.86
11 A" 1170 1119 0.34 12.53 0.75 0.86
12 A" 348 333 176.17 6.55 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 11336.8 cm-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 10847.0 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 MP2/6-31G
ABC
4.21765 0.77855 0.75234

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.047 0.693 0.000
O2 -0.047 -0.778 0.000
H3 -1.100 0.979 0.000
H4 0.440 1.102 0.897
H5 0.440 1.102 -0.897
H6 0.872 -1.114 0.000

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5 H6
C11.47111.09161.09941.09942.0276
O21.47112.04892.13922.13920.9787
H31.09162.04891.78671.78672.8765
H41.09942.13921.78671.79372.4297
H51.09942.13921.78671.79372.4297
H62.02760.97872.87652.42972.4297

picture of Methyl alcohol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O2 H6 110.095 O2 C1 H3 105.204
O2 C1 H4 111.838 O2 C1 H5 111.838
H3 C1 H4 109.260 H3 C1 H5 109.260
H4 C1 H5 109.323
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability