return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: ROMP2/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 ROMP2/daug-cc-pVTZ
 hartrees
Energy at 0K-115.529987
Energy at 298.15K 
HF Energy-115.092188
Nuclear repulsion energy40.291146
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 ROMP2/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' 3861 3861        
2 A' 3183 3183        
3 A' 3055 3055        
4 A' 1534 1534        
5 A' 1492 1492        
6 A' 1372 1372        
7 A' 1088 1088        
8 A' 1057 1057        
9 A" 3126 3126        
10 A" 1524 1524        
11 A" 1183 1183        
12 A" 289 289        

Unscaled Zero Point Vibrational Energy (zpe) 11382.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11382.1 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 ROMP2/daug-cc-pVTZ
ABC
4.29094 0.82538 0.79650

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/daug-cc-pVTZ

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability