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

using model chemistry: MP4=FULL/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 MP4=FULL/daug-cc-pVTZ
 hartrees
Energy at 0K-115.600497
Energy at 298.15K 
HF Energy-115.092220
Nuclear repulsion energy40.296735
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 MP4=FULL/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' 3846 3846        
2 A' 3135 3135        
3 A' 3032 3032        
4 A' 1532 1532        
5 A' 1488 1488        
6 A' 1377 1377        
7 A' 1086 1086        
8 A' 1052 1052        
9 A" 3079 3079        
10 A" 1522 1522        
11 A" 1185 1185        
12 A" 286 286        

Unscaled Zero Point Vibrational Energy (zpe) 11310.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11310.2 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 MP4=FULL/daug-cc-pVTZ
ABC
4.28173 0.82598 0.79709

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/daug-cc-pVTZ

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability