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

using model chemistry: MP4/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP4/6-311G*
 hartrees
Energy at 0K-115.428686
Energy at 298.15K-115.432885
HF Energy-115.062293
Nuclear repulsion energy40.210778
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 MP4/6-311G*
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' 3825 3668        
2 A' 3136 3008        
3 A' 2993 2871        
4 A' 1536 1473        
5 A' 1511 1449        
6 A' 1417 1358        
7 A' 1095 1050        
8 A' 1077 1033        
9 A" 3051 2926        
10 A" 1521 1459        
11 A" 1183 1135        
12 A" 365 350        

Unscaled Zero Point Vibrational Energy (zpe) 11355.2 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 10889.6 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 MP4/6-311G*
ABC
4.24142 0.82428 0.79533

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.047 0.664 0.000
O2 -0.047 -0.759 0.000
H3 -1.095 0.976 0.000
H4 0.440 1.080 0.895
H5 0.440 1.080 -0.895
H6 0.869 -1.050 0.000

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5 H6
C11.42271.09311.10091.10091.9432
O21.42272.02632.10252.10250.9607
H31.09312.02631.78001.78002.8210
H41.10092.10251.78001.79022.3502
H51.10092.10251.78001.79022.3502
H61.94320.96072.82102.35022.3502

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 107.654 O2 C1 H3 106.563
O2 C1 H4 112.219 O2 C1 H5 112.219
H3 C1 H4 108.446 H3 C1 H5 108.446
H4 C1 H5 108.799
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability