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

using model chemistry: B97D3/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B97D3/6-311G**
 hartrees
Energy at 0K-115.689700
Energy at 298.15K 
HF Energy-115.689700
Nuclear repulsion energy40.085310
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 B97D3/6-311G**
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' 3762 3708 14.49 72.89 0.30 0.46
2 A' 3054 3010 41.18 78.41 0.50 0.67
3 A' 2912 2871 78.03 151.84 0.06 0.11
4 A' 1479 1458 3.42 15.92 0.71 0.83
5 A' 1459 1438 6.92 6.69 0.62 0.77
6 A' 1360 1341 22.31 2.55 0.75 0.86
7 A' 1067 1052 6.10 5.05 0.45 0.62
8 A' 1016 1002 111.77 2.19 0.53 0.69
9 A" 2954 2912 97.37 83.71 0.75 0.86
10 A" 1462 1441 1.73 16.27 0.75 0.86
11 A" 1144 1128 0.25 5.83 0.75 0.86
12 A" 330 325 118.14 3.35 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 10999.5 cm-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 10842.2 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 B97D3/6-311G**
ABC
4.22791 0.81853 0.78973

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-311G**

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability