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

using model chemistry: CCD/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 CCD/6-31G**
 hartrees
Energy at 0K-115.402926
Energy at 298.15K-115.407109
HF Energy-115.045910
Nuclear repulsion energy40.339869
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 CCD/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' 3936 3691 17.09      
2 A' 3219 3018 34.44      
3 A' 3084 2892 51.51      
4 A' 1577 1479 3.11      
5 A' 1542 1446 8.83      
6 A' 1423 1334 31.56      
7 A' 1124 1054 17.82      
8 A' 1092 1024 97.31      
9 A" 3147 2951 73.46      
10 A" 1562 1464 1.03      
11 A" 1210 1135 1.81      
12 A" 341 320 129.35      

Unscaled Zero Point Vibrational Energy (zpe) 11628.2 cm-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 10902.6 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 CCD/6-31G**
ABC
4.28863 0.82888 0.79943

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.047 0.662 0.000
O2 -0.047 -0.757 0.000
H3 -1.088 0.975 0.000
H4 0.438 1.078 0.888
H5 0.438 1.078 -0.888
H6 0.868 -1.049 0.000

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5 H6
C11.41911.08731.09381.09381.9404
O21.41912.02072.09502.09500.9607
H31.08732.02071.76861.76862.8148
H41.09382.09501.76861.77672.3444
H51.09382.09501.76861.77672.3444
H61.94040.96072.81482.34442.3444

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 107.689 O2 C1 H3 106.702
O2 C1 H4 112.318 O2 C1 H5 112.318
H3 C1 H4 108.364 H3 C1 H5 108.364
H4 C1 H5 108.622
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability