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

using model chemistry: MP4=FULL/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-115.595618
Energy at 298.15K 
HF Energy-115.094827
Nuclear repulsion energy40.315640
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/Def2TZVPP
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' 3857 3857        
2 A' 3141 3141        
3 A' 3018 3018        
4 A' 1523 1523        
5 A' 1490 1490        
6 A' 1385 1385        
7 A' 1091 1091        
8 A' 1056 1056        
9 A" 3078 3078        
10 A" 1509 1509        
11 A" 1180 1180        
12 A" 299 299        

Unscaled Zero Point Vibrational Energy (zpe) 11312.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11312.9 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/Def2TZVPP
ABC
4.29499 0.82623 0.79730

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/Def2TZVPP

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability