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: CCD/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 CCD/Def2TZVPP
 hartrees
Energy at 0K-115.538482
Energy at 298.15K 
HF Energy-115.095228
Nuclear repulsion energy40.444236
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 CCD/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' 3932 3932 33.03      
2 A' 3162 3162 25.66      
3 A' 3044 3044 50.37      
4 A' 1539 1539 3.84      
5 A' 1511 1511 4.36      
6 A' 1407 1407 27.25      
7 A' 1115 1115 14.69      
8 A' 1086 1086 100.01      
9 A" 3102 3102 52.38      
10 A" 1526 1526 2.19      
11 A" 1200 1200 0.99      
12 A" 304 304 112.77      

Unscaled Zero Point Vibrational Energy (zpe) 11464.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11464.0 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 CCD/Def2TZVPP
ABC
4.30748 0.83271 0.80373

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/Def2TZVPP

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability