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/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/6-311G**
 hartrees
Energy at 0K-115.458442
Energy at 298.15K 
HF Energy-115.074865
Nuclear repulsion energy40.339932
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/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' 3929 3929 20.91      
2 A' 3148 3148 34.81      
3 A' 3023 3023 55.23      
4 A' 1537 1537 3.85      
5 A' 1519 1519 7.65      
6 A' 1418 1418 26.99      
7 A' 1115 1115 8.25      
8 A' 1095 1095 99.51      
9 A" 3075 3075 73.74      
10 A" 1517 1517 1.65      
11 A" 1198 1198 1.77      
12 A" 341 341 119.77      

Unscaled Zero Point Vibrational Energy (zpe) 11457.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11457.1 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/6-311G**
ABC
4.25420 0.83047 0.80108

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

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability