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

using model chemistry: G2

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at G2
 hartrees
Energy at 0K-115.534895
Energy at 298.15K-115.530606
HF Energy-115.035418
Nuclear repulsion energy40.790971
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 HF/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' 4118 3880 40.78      
2 A' 3305 3114 49.05      
3 A' 3185 3001 62.96      
4 A' 1664 1567 3.20      
5 A' 1638 1543 11.12      
6 A' 1508 1421 44.20      
7 A' 1189 1120 77.88      
8 A' 1164 1097 69.17      
9 A" 3231 3044 100.20      
10 A" 1652 1556 1.04      
11 A" 1290 1215 3.48      
12 A" 348 328 147.74      

Unscaled Zero Point Vibrational Energy (zpe) 12145.2 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 11443.2 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/6-31G*
ABC
4.24733 0.82558 0.79580

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.047 0.664 0.000
O2 -0.047 -0.758 0.000
H3 -1.093 0.970 0.000
H4 0.437 1.081 0.892
H5 0.437 1.081 -0.892
H6 0.878 -1.049 0.000

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5 H6
C11.42241.08971.09691.09691.9468
O21.42242.02002.10062.10060.9699
H31.08972.02001.77421.77422.8214
H41.09692.10061.77421.78322.3507
H51.09692.10061.77421.78322.3507
H61.94680.96992.82142.35072.3507

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 109.465 O2 C1 H3 107.198
O2 C1 H4 112.042 O2 C1 H5 112.042
H3 C1 H4 108.387 H3 C1 H5 108.387
H4 C1 H5 108.654
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability