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

using model chemistry: MP4/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 MP4/cc-pVDZ
 hartrees
Energy at 0K-115.420063
Energy at 298.15K-115.424246
HF Energy-115.048163
Nuclear repulsion energy40.103512
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 MP4/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' 3845 3717        
2 A' 3145 3041        
3 A' 3004 2905        
4 A' 1509 1459        
5 A' 1485 1436        
6 A' 1403 1357        
7 A' 1101 1064        
8 A' 1073 1038        
9 A" 3063 2961        
10 A" 1491 1442        
11 A" 1172 1133        
12 A" 350 338        

Unscaled Zero Point Vibrational Energy (zpe) 11320.1 cm-1
Scaled (by 0.9669) Zero Point Vibrational Energy (zpe) 10945.4 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 MP4/cc-pVDZ
ABC
4.17890 0.82382 0.79396

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.047 0.659 0.000
O2 -0.047 -0.761 0.000
H3 -1.102 0.983 0.000
H4 0.441 1.091 0.900
H5 0.441 1.091 -0.900
H6 0.881 -1.030 0.000

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5 H6
C11.42041.10381.11121.11121.9276
O21.42042.03842.11622.11620.9664
H31.10382.03841.79021.79022.8260
H41.11122.11621.79021.79982.3455
H51.11122.11621.79021.79982.3455
H61.92760.96642.82602.34552.3455

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 106.162 O2 C1 H3 107.054
O2 C1 H4 112.852 O2 C1 H5 112.852
H3 C1 H4 107.848 H3 C1 H5 107.848
H4 C1 H5 108.158
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability