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

using model chemistry: CCSD(T)/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 CCSD(T)/6-31G*
 hartrees
Energy at 0K-115.374689
Energy at 298.15K-115.378866
HF Energy-115.033693
Nuclear repulsion energy40.077143
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 CCSD(T)/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' 3743 3601        
2 A' 3151 3032        
3 A' 3016 2901        
4 A' 1554 1495        
5 A' 1519 1461        
6 A' 1418 1364        
7 A' 1100 1059        
8 A' 1074 1033        
9 A" 3070 2954        
10 A" 1541 1483        
11 A" 1189 1144        
12 A" 349 335        

Unscaled Zero Point Vibrational Energy (zpe) 11361.5 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 10930.9 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 CCSD(T)/6-31G*
ABC
4.21068 0.82031 0.79075

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.047 0.666 0.000
O2 -0.047 -0.761 0.000
H3 -1.097 0.975 0.000
H4 0.439 1.084 0.896
H5 0.439 1.084 -0.896
H6 0.881 -1.050 0.000

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5 H6
C11.42681.09471.10191.10191.9509
O21.42682.02862.10782.10780.9722
H31.09472.02861.78231.78232.8309
H41.10192.10781.78231.79172.3561
H51.10192.10781.78231.79172.3561
H61.95090.97222.83092.35612.3561

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 107.306 O2 C1 H3 106.389
O2 C1 H4 112.291 O2 C1 H5 112.291
H3 C1 H4 108.470 H3 C1 H5 108.470
H4 C1 H5 108.779
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability