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: QCISD(T)=FULL/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD(T)=FULL/Def2TZVPP
 hartrees
Energy at 0K-115.594878
Energy at 298.15K 
HF Energy-115.094920
Nuclear repulsion energy40.341090
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 QCISD(T)=FULL/Def2TZVPP
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' 3866 3866        
2 A' 3133 3133        
3 A' 3015 3015        
4 A' 1523 1523        
5 A' 1492 1492        
6 A' 1390 1390        
7 A' 1093 1093        
8 A' 1062 1062        
9 A" 3070 3070        
10 A" 1509 1509        
11 A" 1182 1182        
12 A" 297 297        

Unscaled Zero Point Vibrational Energy (zpe) 11316.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11316.1 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 QCISD(T)=FULL/Def2TZVPP
ABC
4.29751 0.82753 0.79861

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/Def2TZVPP

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability