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

using model chemistry: CCD/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCD/aug-cc-pVTZ
 hartrees
Energy at 0K-115.544022
Energy at 298.15K-115.548146
HF Energy-115.092358
Nuclear repulsion energy40.385708
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 CCD/aug-cc-pVTZ
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' 3909 3741 35.67      
2 A' 3154 3018 22.77      
3 A' 3038 2908 52.06      
4 A' 1539 1473 4.95      
5 A' 1506 1441 3.67      
6 A' 1396 1336 27.14      
7 A' 1106 1059 19.55      
8 A' 1079 1033 96.44      
9 A" 3098 2965 45.06      
10 A" 1529 1463 2.89      
11 A" 1194 1143 0.90      
12 A" 292 279 105.49      

Unscaled Zero Point Vibrational Energy (zpe) 11420.5 cm-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 10929.4 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 CCD/aug-cc-pVTZ
ABC
4.29745 0.83020 0.80138

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.047 0.663 0.000
O2 -0.047 -0.755 0.000
H3 -1.087 0.979 0.000
H4 0.439 1.071 0.890
H5 0.439 1.071 -0.890
H6 0.861 -1.058 0.000

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5 H6
C11.41771.08761.09281.09281.9453
O21.41772.02202.08822.08820.9569
H31.08762.02201.76921.76922.8184
H41.09282.08821.76921.77982.3452
H51.09282.08821.76921.77982.3452
H61.94530.95692.81842.34522.3452

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 108.446 O2 C1 H3 106.886
O2 C1 H4 111.914 O2 C1 H5 111.914
H3 C1 H4 108.475 H3 C1 H5 108.475
H4 C1 H5 109.047
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability