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

using model chemistry: MP2=FULL/cc-pVDZ

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=FULL/cc-pVDZ
 hartrees
Energy at 0K-115.392918
Energy at 298.15K-115.397110
HF Energy-115.048594
Nuclear repulsion energy40.224553
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=FULL/cc-pVDZ
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' 3872 3680 29.28 65.51 0.28 0.44
2 A' 3196 3038 30.98 73.00 0.59 0.74
3 A' 3049 2897 57.57 139.51 0.05 0.09
4 A' 1522 1446 3.40 15.82 0.73 0.84
5 A' 1496 1422 8.72 5.51 0.62 0.77
6 A' 1402 1333 25.44 2.10 0.74 0.85
7 A' 1116 1060 22.70 7.03 0.42 0.59
8 A' 1082 1028 87.31 0.41 0.74 0.85
9 A" 3118 2964 73.82 73.24 0.75 0.86
10 A" 1505 1430 1.75 16.17 0.75 0.86
11 A" 1183 1125 1.16 4.74 0.75 0.86
12 A" 353 336 113.62 3.22 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 11446.7 cm-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 10878.9 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 MP2=FULL/cc-pVDZ
ABC
4.21259 0.82846 0.79843

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.047 0.658 0.000
O2 -0.047 -0.759 0.000
H3 -1.098 0.979 0.000
H4 0.439 1.088 0.896
H5 0.439 1.088 -0.896
H6 0.879 -1.030 0.000

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5 H6
C11.41651.09911.10631.10631.9247
O21.41652.03132.10932.10930.9650
H31.09912.03131.78221.78222.8187
H41.10632.10931.78221.79202.3409
H51.10632.10931.78221.79202.3409
H61.92470.96502.81872.34092.3409

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 106.286 O2 C1 H3 107.022
O2 C1 H4 112.886 O2 C1 H5 112.886
H3 C1 H4 107.818 H3 C1 H5 107.818
H4 C1 H5 108.176
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability