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

using model chemistry: wB97X-D/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-115.737934
Energy at 298.15K 
HF Energy-115.737934
Nuclear repulsion energy40.479006
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/Def2TZVPP
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' 3935 3759 32.72 65.97 0.23 0.38
2 A' 3138 2998 26.50 66.65 0.53 0.69
3 A' 3012 2877 58.65 157.67 0.04 0.07
4 A' 1516 1448 4.65 10.09 0.73 0.85
5 A' 1491 1424 3.84 2.69 0.51 0.67
6 A' 1382 1320 26.80 1.78 0.74 0.85
7 A' 1109 1060 18.43 6.83 0.38 0.55
8 A' 1075 1026 105.85 0.27 0.60 0.75
9 A" 3067 2929 58.50 66.04 0.75 0.86
10 A" 1504 1436 2.75 11.36 0.75 0.86
11 A" 1185 1132 0.50 3.61 0.75 0.86
12 A" 299 286 116.19 1.65 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 11355.8 cm-1
Scaled (by 0.9552) Zero Point Vibrational Energy (zpe) 10847.1 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/Def2TZVPP
ABC
4.30590 0.83536 0.80653

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/Def2TZVPP

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability