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

using model chemistry: B3LYPultrafine/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 B3LYPultrafine/3-21G
 hartrees
Energy at 0K-115.073594
Energy at 298.15K 
HF Energy-115.073594
Nuclear repulsion energy39.466476
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 B3LYPultrafine/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' 3464 3343 1.77 92.17 0.31 0.47
2 A' 3125 3015 28.28 72.97 0.48 0.65
3 A' 2988 2883 52.58 110.78 0.08 0.15
4 A' 1584 1529 4.71 25.97 0.74 0.85
5 A' 1525 1472 3.55 9.80 0.64 0.78
6 A' 1398 1349 21.27 7.49 0.75 0.86
7 A' 1082 1044 18.07 6.65 0.52 0.69
8 A' 989 954 76.04 2.73 0.34 0.51
9 A" 3021 2915 90.10 66.41 0.75 0.86
10 A" 1565 1510 3.28 27.86 0.75 0.86
11 A" 1152 1112 0.01 11.41 0.75 0.86
12 A" 382 369 139.68 7.75 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 11137.6 cm-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 10746.7 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 B3LYPultrafine/3-21G
ABC
4.20194 0.78844 0.75974

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/3-21G

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability