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

using model chemistry: MP2/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-31G*
 hartrees
Energy at 0K-115.346136
Energy at 298.15K-115.350328
HF Energy-115.034102
Nuclear repulsion energy40.178478
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 MP2/6-31G*
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' 3791 3575 23.35      
2 A' 3222 3038 27.60      
3 A' 3075 2900 49.82      
4 A' 1578 1488 3.33      
5 A' 1539 1451 6.66      
6 A' 1418 1338 28.17      
7 A' 1113 1050 0.93      
8 A' 1084 1022 118.69      
9 A" 3142 2963 66.61      
10 A" 1565 1476 1.85      
11 A" 1204 1135 0.65      
12 A" 357 336 136.75      

Unscaled Zero Point Vibrational Energy (zpe) 11543.7 cm-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 10885.7 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 MP2/6-31G*
ABC
4.24282 0.82380 0.79407

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.046 0.662 0.000
O2 -0.046 -0.757 0.000
H3 -1.093 0.968 0.000
H4 0.434 1.088 0.891
H5 0.434 1.088 -0.891
H6 0.874 -1.057 0.000

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5 H6
C11.41881.09061.09851.09851.9496
O21.41882.01822.10432.10430.9680
H31.09062.01821.77231.77232.8233
H41.09852.10431.77231.78252.3635
H51.09852.10431.77231.78252.3635
H61.94960.96802.82332.36352.3635

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 108.039 O2 C1 H3 106.336
O2 C1 H4 112.806 O2 C1 H5 112.806
H3 C1 H4 108.114 H3 C1 H5 108.114
H4 C1 H5 108.454
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability