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

using model chemistry: wB97X-D/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at wB97X-D/6-31G(2df,p)
 hartrees
Energy at 0K-115.692858
Energy at 298.15K 
HF Energy-115.692858
Nuclear repulsion energy40.478178
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 wB97X-D/6-31G(2df,p)
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' 3937 3937 26.78 62.64 0.28 0.43
2 A' 3132 3132 30.76 65.59 0.55 0.71
3 A' 2996 2996 56.87 117.24 0.05 0.10
4 A' 1521 1521 3.63 15.45 0.74 0.85
5 A' 1497 1497 4.04 5.79 0.66 0.80
6 A' 1399 1399 29.05 2.20 0.74 0.85
7 A' 1125 1125 23.95 6.39 0.39 0.57
8 A' 1082 1082 91.87 0.57 0.75 0.86
9 A" 3050 3050 70.77 64.05 0.75 0.86
10 A" 1505 1505 1.92 16.48 0.75 0.86
11 A" 1189 1189 0.76 4.97 0.75 0.86
12 A" 323 323 111.92 2.45 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 11376.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11376.9 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 wB97X-D/6-31G(2df,p)
ABC
4.27940 0.83772 0.80820

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31G(2df,p)

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability