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

using model chemistry: B97D3/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B97D3/3-21G*
 hartrees
Energy at 0K-115.009000
Energy at 298.15K 
HF Energy-115.009000
Nuclear repulsion energy39.248882
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 B97D3/3-21G*
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' 3389 3389 3.29 89.75 0.30 0.47
2 A' 3070 3070 33.55 75.01 0.47 0.64
3 A' 2914 2914 66.09 119.29 0.08 0.15
4 A' 1555 1555 5.04 26.71 0.74 0.85
5 A' 1495 1495 4.07 10.73 0.62 0.76
6 A' 1381 1381 19.89 7.39 0.74 0.85
7 A' 1064 1064 20.35 6.34 0.52 0.68
8 A' 952 952 72.29 2.30 0.39 0.57
9 A" 2946 2946 109.96 73.70 0.75 0.86
10 A" 1533 1533 2.56 28.38 0.75 0.86
11 A" 1129 1129 0.15 12.63 0.75 0.86
12 A" 387 387 136.49 7.89 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 10907.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10907.7 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 B97D3/3-21G*
ABC
4.14739 0.78008 0.75137

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/3-21G*

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability