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)/6-311G*

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)/6-311G*
 hartrees
Energy at 0K-115.429117
Energy at 298.15K 
HF Energy-115.062344
Nuclear repulsion energy40.223687
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)/6-311G*
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' 3823 3680        
2 A' 3126 3009        
3 A' 2988 2877        
4 A' 1535 1478        
5 A' 1510 1454        
6 A' 1418 1365        
7 A' 1095 1054        
8 A' 1081 1040        
9 A" 3042 2928        
10 A" 1520 1464        
11 A" 1184 1140        
12 A" 360 347        

Unscaled Zero Point Vibrational Energy (zpe) 11341.3 cm-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 10917.1 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 CCSD(T)/6-311G*
ABC
4.24288 0.82497 0.79612

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-311G*

Point Group is Cs

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability