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All results from a given calculation for CH3OH (Methyl alcohol)

using model chemistry: B97D3/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 B97D3/Def2TZVPP
 hartrees
Energy at 0K-115.710307
Energy at 298.15K 
HF Energy-115.710307
Nuclear repulsion energy40.121712
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/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' 3765 3714 18.88 77.07 0.24 0.38
2 A' 3059 3017 32.18 72.51 0.49 0.66
3 A' 2929 2889 70.94 165.86 0.04 0.08
4 A' 1479 1459 3.55 11.07 0.72 0.84
5 A' 1449 1429 4.93 3.32 0.42 0.59
6 A' 1351 1333 22.37 2.02 0.73 0.85
7 A' 1062 1047 3.39 5.13 0.38 0.55
8 A' 1008 995 115.53 2.09 0.46 0.63
9 A" 2974 2934 73.25 75.21 0.75 0.86
10 A" 1463 1443 1.51 12.64 0.75 0.86
11 A" 1145 1129 0.29 4.70 0.75 0.86
12 A" 293 289 108.00 2.07 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 10988.6 cm-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 10838.1 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 B97D3/Def2TZVPP
ABC
4.24559 0.81920 0.79063

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/Def2TZVPP

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability