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

using model chemistry: wB97X-D/cc-pVDZ

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-pVDZ
 hartrees
Energy at 0K-115.687269
Energy at 298.15K 
HF Energy-115.687269
Nuclear repulsion energy40.357858
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-pVDZ
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' 3886 3702 30.54 69.06 0.29 0.45
2 A' 3139 2990 30.91 79.53 0.55 0.71
3 A' 2991 2849 61.75 149.87 0.05 0.10
4 A' 1498 1427 4.40 15.68 0.72 0.83
5 A' 1481 1411 8.00 6.79 0.65 0.79
6 A' 1390 1324 28.89 1.66 0.75 0.85
7 A' 1126 1073 43.44 6.16 0.48 0.65
8 A' 1083 1032 75.27 0.71 0.61 0.76
9 A" 3048 2904 77.57 80.46 0.75 0.86
10 A" 1481 1411 2.35 16.92 0.75 0.86
11 A" 1172 1117 0.74 4.55 0.75 0.86
12 A" 335 319 116.05 3.18 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 11315.2 cm-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 10778.9 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-pVDZ
ABC
4.23098 0.83507 0.80538

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

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability