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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-23.636815
Energy at 298.15K-23.640938
HF Energy-23.444272
Nuclear repulsion energy24.461197
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' 3704 3579 7.44 83.34 0.29 0.45
2 A' 3200 3092 48.64 69.83 0.61 0.76
3 A' 3031 2929 72.46 149.33 0.05 0.09
4 A' 1528 1476 4.77 19.51 0.75 0.86
5 A' 1490 1440 4.58 6.22 0.70 0.82
6 A' 1347 1302 18.32 10.56 0.71 0.83
7 A' 1049 1013 31.12 6.78 0.56 0.72
8 A' 967 935 83.28 13.78 0.27 0.42
9 A" 3126 3020 108.28 60.88 0.75 0.86
10 A" 1517 1466 2.68 20.35 0.75 0.86
11 A" 1139 1101 0.16 14.16 0.75 0.86
12 A" 330 319 188.25 7.00 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 11214.0 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 10836.1 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
4.11893 0.76011 0.73506

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 0.704 0.000
O2 -0.047 -0.786 0.000
H3 -1.113 0.986 0.000
H4 0.448 1.107 0.910
H5 0.448 1.107 -0.910
H6 0.876 -1.136 0.000

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5 H6
C11.49051.10301.11121.11122.0587
O21.49052.06822.15782.15780.9868
H31.10302.06821.81111.81112.9084
H41.11122.15781.81111.81962.4579
H51.11122.15781.81111.81962.4579
H62.05870.98682.90842.45792.4579

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 110.762 O2 C1 H3 104.789
O2 C1 H4 111.239 O2 C1 H5 111.239
H3 C1 H4 109.764 H3 C1 H5 109.764
H4 C1 H5 109.929
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability