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

using model chemistry: PBEPBEultrafine/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at PBEPBEultrafine/6-31G**
 hartrees
Energy at 0K-115.578427
Energy at 298.15K 
HF Energy-115.578427
Nuclear repulsion energy40.036777
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 PBEPBEultrafine/6-31G**
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' 3719 3668 9.38 80.73 0.28 0.44
2 A' 3058 3016 30.79 71.01 0.52 0.69
3 A' 2912 2872 69.05 129.48 0.06 0.11
4 A' 1479 1459 4.29 21.19 0.73 0.84
5 A' 1449 1429 6.28 10.76 0.67 0.80
6 A' 1351 1333 23.75 3.76 0.75 0.85
7 A' 1073 1058 8.70 6.63 0.45 0.62
8 A' 1031 1017 108.03 0.57 0.73 0.85
9 A" 2958 2918 82.59 73.26 0.75 0.86
10 A" 1457 1437 1.59 22.98 0.75 0.86
11 A" 1141 1125 0.10 8.25 0.75 0.86
12 A" 341 336 120.26 4.46 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 10984.5 cm-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 10834.0 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 PBEPBEultrafine/6-31G**
ABC
4.19173 0.82027 0.79062

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBEultrafine/6-31G**

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability