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: B97D3/cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B97D3/cc-pVQZ
 hartrees
Energy at 0K-115.715094
Energy at 298.15K 
HF Energy-115.715094
Nuclear repulsion energy40.138481
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 B97D3/cc-pVQZ
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' 3760 3760 20.26 77.10 0.22 0.37
2 A' 3053 3053 32.37 72.79 0.48 0.65
3 A' 2926 2926 73.35 172.54 0.04 0.07
4 A' 1480 1480 3.92 8.16 0.72 0.84
5 A' 1451 1451 3.81 2.95 0.28 0.44
6 A' 1352 1352 23.12 1.36 0.66 0.80
7 A' 1062 1062 3.95 4.53 0.31 0.47
8 A' 1008 1008 113.89 2.04 0.46 0.63
9 A" 2971 2971 71.88 76.61 0.75 0.86
10 A" 1464 1464 1.53 8.51 0.75 0.86
11 A" 1148 1148 0.41 2.82 0.75 0.86
12 A" 295 295 103.87 1.74 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 10984.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10984.2 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 B97D3/cc-pVQZ
ABC
4.25219 0.81967 0.79114

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/cc-pVQZ

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability