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

using model chemistry: MP3/daug-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 MP3/daug-cc-pVTZ
 hartrees
Energy at 0K-115.544161
Energy at 298.15K 
HF Energy-115.092610
Nuclear repulsion energy40.414822
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 MP3/daug-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' 3937 3937 37.88      
2 A' 3172 3172 22.15      
3 A' 3055 3055 51.49      
4 A' 1540 1540 5.08      
5 A' 1506 1506 3.48      
6 A' 1400 1400 27.72      
7 A' 1109 1109 21.27      
8 A' 1081 1081 93.88      
9 A" 3115 3115 44.37      
10 A" 1529 1529 3.06      
11 A" 1195 1195 0.91      
12 A" 289 289 106.34      

Unscaled Zero Point Vibrational Energy (zpe) 11463.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11463.5 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 MP3/daug-cc-pVTZ
ABC
4.30706 0.83094 0.80215

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/daug-cc-pVTZ

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability