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: MP4/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 MP4/daug-cc-pVTZ
 hartrees
Energy at 0K-115.564813
Energy at 298.15K 
HF Energy-115.091864
Nuclear repulsion energy40.179316
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-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' 3830 3830        
2 A' 3136 3136        
3 A' 3014 3014        
4 A' 1521 1521        
5 A' 1480 1480        
6 A' 1373 1373        
7 A' 1078 1078        
8 A' 1045 1045        
9 A" 3078 3078        
10 A" 1511 1511        
11 A" 1173 1173        
12 A" 286 286        

Unscaled Zero Point Vibrational Energy (zpe) 11261.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11261.5 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-pVTZ
ABC
4.26199 0.82077 0.79203

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

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability