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

using model chemistry: MP4/aug-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/aug-cc-pVDZ
 hartrees
Energy at 0K-115.456253
Energy at 298.15K-115.460380
HF Energy-115.060225
Nuclear repulsion energy39.848533
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 MP4/6-31G*
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' 3754 3668        
2 A' 3163 3090        
3 A' 3022 2952        
4 A' 1556 1520        
5 A' 1521 1485        
6 A' 1416 1383        
7 A' 1100 1075        
8 A' 1073 1048        
9 A" 3081 3010        
10 A" 1543 1507        
11 A" 1190 1162        
12 A" 350 342        

Unscaled Zero Point Vibrational Energy (zpe) 11384.3 cm-1
Scaled (by 0.9769) Zero Point Vibrational Energy (zpe) 11121.3 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 MP4/aug-cc-pVDZ
ABC
4.17463 0.80796 0.77986

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.047 0.673 0.000
O2 -0.047 -0.766 0.000
H3 -1.104 0.982 0.000
H4 0.444 1.085 0.903
H5 0.444 1.085 -0.903
H6 0.874 -1.061 0.000

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5 H6
C11.43931.10141.10721.10721.9632
O21.43932.04332.11752.11750.9669
H31.10142.04331.79481.79482.8437
H41.10722.11751.79481.80582.3675
H51.10722.11751.79481.80582.3675
H61.96320.96692.84372.36752.3675

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 107.733 O2 C1 H3 106.314
O2 C1 H4 111.854 O2 C1 H5 111.854
H3 C1 H4 108.707 H3 C1 H5 108.707
H4 C1 H5 109.277
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability