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

using model chemistry: MP3/TZVP

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/TZVP
 hartrees
Energy at 0K-115.465094
Energy at 298.15K 
HF Energy-115.086864
Nuclear repulsion energy40.415847
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/TZVP
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' 3949 3693 25.11      
2 A' 3195 2988 30.14      
3 A' 3070 2871 52.77      
4 A' 1547 1447 6.84      
5 A' 1532 1433 5.57      
6 A' 1413 1322 24.09      
7 A' 1117 1045 8.99      
8 A' 1094 1023 106.09      
9 A" 3129 2926 62.80      
10 A" 1522 1423 1.60      
11 A" 1213 1135 1.56      
12 A" 330 309 131.25      

Unscaled Zero Point Vibrational Energy (zpe) 11556.1 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 10807.3 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/TZVP
ABC
4.29512 0.83209 0.80275

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

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability