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

using model chemistry: B97D3/aug-cc-pVDZ

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-pVDZ
 hartrees
Energy at 0K-115.676554
Energy at 298.15K 
HF Energy-115.676554
Nuclear repulsion energy39.928137
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-pVDZ
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' 3744 3744 19.94 80.76 0.19 0.32
2 A' 3073 3073 30.61 68.04 0.51 0.67
3 A' 2936 2936 76.53 181.07 0.03 0.05
4 A' 1453 1453 4.40 5.86 0.74 0.85
5 A' 1423 1423 5.21 1.61 0.20 0.34
6 A' 1341 1341 22.02 1.37 0.39 0.56
7 A' 1052 1052 2.41 4.54 0.22 0.37
8 A' 1007 1007 112.16 2.70 0.27 0.42
9 A" 2994 2994 66.93 78.64 0.75 0.86
10 A" 1439 1439 2.14 5.62 0.75 0.86
11 A" 1133 1133 0.14 0.94 0.75 0.86
12 A" 307 307 100.77 1.08 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 10949.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10949.5 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-pVDZ
ABC
4.18789 0.81223 0.78397

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

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability