return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH3OH (Methyl alcohol)

using model chemistry: CCSD(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 CCSD(T)=FULL/Def2TZVPP
 hartrees
Energy at 0K-115.594528
Energy at 298.15K 
HF Energy-115.094943
Nuclear repulsion energy40.349137
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)=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' 3869 3869        
2 A' 3134 3134        
3 A' 3016 3016        
4 A' 1524 1524        
5 A' 1492 1492        
6 A' 1391 1391        
7 A' 1094 1094        
8 A' 1064 1064        
9 A" 3071 3071        
10 A" 1510 1510        
11 A" 1183 1183        
12 A" 297 297        

Unscaled Zero Point Vibrational Energy (zpe) 11322.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11322.2 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)=FULL/Def2TZVPP
ABC
4.29903 0.82789 0.79898

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

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability