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

using model chemistry: CCD/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-115.533728
Energy at 298.15K-115.537874
HF Energy-115.089540
Nuclear repulsion energy40.450240
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/cc-pVTZ
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' 3925 3665 31.49      
2 A' 3154 2945 27.57      
3 A' 3037 2836 51.60      
4 A' 1540 1437 3.60      
5 A' 1508 1408 4.41      
6 A' 1408 1315 28.83      
7 A' 1118 1044 21.48      
8 A' 1087 1015 90.70      
9 A" 3095 2889 56.07      
10 A" 1525 1424 2.02      
11 A" 1197 1118 1.19      
12 A" 307 287 110.06      

Unscaled Zero Point Vibrational Energy (zpe) 11450.3 cm-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 10691.2 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 CCD/cc-pVTZ
ABC
4.30866 0.83335 0.80422

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.046 0.660 0.000
O2 -0.046 -0.754 0.000
H3 -1.086 0.978 0.000
H4 0.437 1.074 0.888
H5 0.437 1.074 -0.888
H6 0.863 -1.049 0.000

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5 H6
C11.41411.08711.09271.09271.9352
O21.41412.02052.08932.08930.9558
H31.08712.02051.76531.76532.8117
H41.09272.08931.76531.77632.3399
H51.09272.08931.76531.77632.3399
H61.93520.95582.81172.33992.3399

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 107.923 O2 C1 H3 107.042
O2 C1 H4 112.277 O2 C1 H5 112.277
H3 C1 H4 108.167 H3 C1 H5 108.167
H4 C1 H5 108.742
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability