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

using model chemistry: PBE1PBE/daug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at PBE1PBE/daug-cc-pVTZ
 hartrees
Energy at 0K-115.637750
Energy at 298.15K 
HF Energy-115.637750
Nuclear repulsion energy40.446104
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 PBE1PBE/daug-cc-pVTZ
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' 3890 3890 35.72 74.54 0.18 0.31
2 A' 3129 3129 22.92 63.47 0.50 0.67
3 A' 3008 3008 62.52 177.24 0.02 0.05
4 A' 1504 1504 5.90 5.10 0.74 0.85
5 A' 1473 1473 2.65 1.17 0.21 0.34
6 A' 1371 1371 25.48 1.25 0.32 0.48
7 A' 1102 1102 31.77 6.63 0.25 0.40
8 A' 1062 1062 91.99 0.02 0.61 0.76
9 A" 3061 3061 51.22 65.91 0.75 0.86
10 A" 1492 1492 3.53 5.04 0.75 0.86
11 A" 1173 1173 0.36 0.84 0.75 0.86
12 A" 293 293 106.94 0.72 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 11278.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11278.5 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 PBE1PBE/daug-cc-pVTZ
ABC
4.29381 0.83464 0.80572

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/daug-cc-pVTZ

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability