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

using model chemistry: B97D3/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-115.708688
Energy at 298.15K 
HF Energy-115.708688
Nuclear repulsion energy40.087262
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/aug-cc-pVTZ
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' 3754 3696 21.66 82.33 0.18 0.31
2 A' 3060 3013 28.86 69.75 0.47 0.64
3 A' 2934 2889 73.37 183.49 0.03 0.05
4 A' 1478 1456 4.67 5.55 0.74 0.85
5 A' 1446 1424 4.04 1.43 0.16 0.28
6 A' 1346 1325 21.54 1.57 0.31 0.47
7 A' 1058 1042 3.39 4.39 0.20 0.34
8 A' 1004 989 116.15 2.65 0.28 0.44
9 A" 2980 2935 63.68 77.96 0.75 0.86
10 A" 1466 1444 2.18 5.49 0.75 0.86
11 A" 1145 1128 0.25 0.90 0.75 0.86
12 A" 289 285 99.40 0.85 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 10979.8 cm-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 10811.8 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/aug-cc-pVTZ
ABC
4.24387 0.81723 0.78883

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

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability