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

using model chemistry: MP2/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 MP2/CEP-31G*
 hartrees
Energy at 0K-23.791087
Energy at 298.15K-23.795250
HF Energy-23.492356
Nuclear repulsion energy24.959704
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/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' 3820 3627 20.47 65.51 0.29 0.44
2 A' 3214 3051 40.80 64.24 0.61 0.76
3 A' 3065 2910 68.41 135.37 0.04 0.08
4 A' 1536 1458 4.21 17.35 0.75 0.86
5 A' 1506 1430 7.78 6.86 0.70 0.82
6 A' 1391 1320 28.13 5.90 0.73 0.85
7 A' 1083 1028 1.74 8.61 0.41 0.58
8 A' 1067 1013 124.22 4.47 0.29 0.45
9 A" 3145 2986 84.72 58.77 0.75 0.86
10 A" 1520 1443 1.70 17.69 0.75 0.86
11 A" 1179 1119 0.34 9.45 0.75 0.86
12 A" 342 325 146.06 3.82 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 11433.9 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 10855.3 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 MP2/CEP-31G*
ABC
4.15002 0.80716 0.77847

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.047 0.674 0.000
O2 -0.047 -0.767 0.000
H3 -1.106 0.976 0.000
H4 0.443 1.085 0.904
H5 0.443 1.085 -0.904
H6 0.883 -1.058 0.000

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5 H6
C11.44111.10061.10751.10751.9664
O21.44112.03922.11852.11850.9753
H31.10062.03921.79681.79682.8451
H41.10752.11851.79681.80742.3671
H51.10752.11851.79681.80742.3671
H61.96640.97532.84512.36712.3671

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 107.354 O2 C1 H3 105.928
O2 C1 H4 111.788 O2 C1 H5 111.788
H3 C1 H4 108.922 H3 C1 H5 108.922
H4 C1 H5 109.372
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability