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

using model chemistry: B97D3/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B97D3/6-311G*
 hartrees
Energy at 0K-115.678770
Energy at 298.15K 
HF Energy-115.678770
Nuclear repulsion energy40.101509
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 B97D3/6-311G*
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' 3700 3700 4.43 78.05 0.32 0.48
2 A' 3061 3061 44.91 79.13 0.51 0.68
3 A' 2912 2912 84.47 143.72 0.07 0.13
4 A' 1498 1498 3.81 17.22 0.71 0.83
5 A' 1471 1471 6.61 7.63 0.65 0.79
6 A' 1375 1375 26.01 3.15 0.74 0.85
7 A' 1071 1071 12.55 4.75 0.48 0.65
8 A' 1023 1023 111.33 2.61 0.52 0.69
9 A" 2953 2953 108.49 85.96 0.75 0.86
10 A" 1481 1481 2.20 17.13 0.75 0.86
11 A" 1153 1153 0.26 6.76 0.75 0.86
12 A" 356 356 138.00 3.65 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 11027.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11027.3 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 B97D3/6-311G*
ABC
4.22591 0.82007 0.79118

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-311G*

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability