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

using model chemistry: MP4/daug-cc-pVDZ

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/daug-cc-pVDZ
 hartrees
Energy at 0K-115.457934
Energy at 298.15K 
HF Energy-115.060755
Nuclear repulsion energy39.850753
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/daug-cc-pVDZ
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' 3808 3808        
2 A' 3135 3135        
3 A' 3007 3007        
4 A' 1491 1491        
5 A' 1450 1450        
6 A' 1365 1365        
7 A' 1063 1063        
8 A' 1028 1028        
9 A" 3076 3076        
10 A" 1478 1478        
11 A" 1157 1157        
12 A" 296 296        

Unscaled Zero Point Vibrational Energy (zpe) 11176.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11176.4 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/daug-cc-pVDZ
ABC
4.17869 0.80778 0.77967

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

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability