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

using model chemistry: wB97X-D/cc-pVQZ

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/cc-pVQZ
 hartrees
Energy at 0K-115.742724
Energy at 298.15K 
HF Energy-115.742724
Nuclear repulsion energy40.496715
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/cc-pVQZ
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' 3928 3928 33.36 66.63 0.22 0.36
2 A' 3132 3132 27.20 65.15 0.51 0.68
3 A' 3009 3009 60.73 160.60 0.03 0.06
4 A' 1516 1516 5.13 7.24 0.74 0.85
5 A' 1491 1491 2.98 2.15 0.35 0.51
6 A' 1382 1382 27.46 1.13 0.68 0.81
7 A' 1109 1109 17.34 6.32 0.32 0.49
8 A' 1075 1075 105.92 0.23 0.64 0.78
9 A" 3062 3062 57.94 64.92 0.75 0.86
10 A" 1505 1505 2.87 7.62 0.75 0.86
11 A" 1186 1186 0.59 2.07 0.75 0.86
12 A" 298 298 111.75 1.42 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 11346.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11346.4 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/cc-pVQZ
ABC
4.31223 0.83590 0.80709

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/cc-pVQZ

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability