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: CCSD(T)/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD(T)/6-31G(2df,p)
 hartrees
Energy at 0K-115.483820
Energy at 298.15K 
HF Energy-115.053652
Nuclear repulsion energy40.323395
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 CCSD(T)/6-31G(2df,p)
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' 3887 3887        
2 A' 3160 3160        
3 A' 3035 3035        
4 A' 1540 1540        
5 A' 1508 1508        
6 A' 1411 1411        
7 A' 1106 1106        
8 A' 1074 1074        
9 A" 3092 3092        
10 A" 1525 1525        
11 A" 1191 1191        
12 A" 327 327        

Unscaled Zero Point Vibrational Energy (zpe) 11428.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11428.3 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 CCSD(T)/6-31G(2df,p)
ABC
4.26602 0.82924 0.79972

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G(2df,p)

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability