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

using model chemistry: MP3/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 MP3/Def2TZVPP
 hartrees
Energy at 0K-115.537518
Energy at 298.15K 
HF Energy-115.095329
Nuclear repulsion energy40.485157
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/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' 3958 3958 35.16      
2 A' 3178 3178 25.18      
3 A' 3061 3061 49.97      
4 A' 1541 1541 3.96      
5 A' 1512 1512 4.17      
6 A' 1411 1411 27.98      
7 A' 1120 1120 19.74      
8 A' 1089 1089 94.53      
9 A" 3118 3118 51.94      
10 A" 1527 1527 2.32      
11 A" 1201 1201 0.98      
12 A" 304 304 113.19      

Unscaled Zero Point Vibrational Energy (zpe) 11509.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11509.8 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/Def2TZVPP
ABC
4.31938 0.83411 0.80513

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/Def2TZVPP

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability