return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: wB97X-D/3-21G*

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/3-21G*
 hartrees
Energy at 0K-115.039679
Energy at 298.15K 
HF Energy-115.039679
Nuclear repulsion energy39.663018
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/3-21G*
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' 3608 3420 1.74 90.40 0.30 0.47
2 A' 3160 2995 25.37 70.74 0.52 0.68
3 A' 3019 2862 45.80 112.73 0.08 0.14
4 A' 1590 1507 4.78 26.14 0.74 0.85
5 A' 1535 1454 1.35 9.64 0.65 0.79
6 A' 1410 1336 24.60 6.42 0.75 0.86
7 A' 1100 1043 16.54 6.38 0.54 0.71
8 A' 1018 965 84.78 3.06 0.34 0.51
9 A" 3062 2902 81.68 67.25 0.75 0.86
10 A" 1574 1492 4.73 28.11 0.75 0.86
11 A" 1170 1109 0.06 10.60 0.75 0.86
12 A" 374 355 156.19 6.67 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 11310.0 cm-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 10719.6 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/3-21G*
ABC
4.22948 0.79667 0.76819

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/3-21G*

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability