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

using model chemistry: B2PLYP=FULL/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 B2PLYP=FULL/6-311G*
 hartrees
Energy at 0K-115.633318
Energy at 298.15K 
HF Energy-115.512943
Nuclear repulsion energy40.329594
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 B2PLYP=FULL/6-311G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 3835 3835 10.91 72.82 0.32 0.48
2 A' 3159 3159 36.22 73.33 0.54 0.70
3 A' 3020 3020 66.20 132.13 0.06 0.12
4 A' 1547 1547 4.09 15.58 0.73 0.84
5 A' 1518 1518 5.41 6.39 0.68 0.81
6 A' 1410 1410 29.93 3.36 0.73 0.84
7 A' 1098 1098 7.92 5.24 0.48 0.65
8 A' 1074 1074 116.25 3.14 0.42 0.60
9 A" 3069 3069 85.54 74.24 0.75 0.86
10 A" 1532 1532 2.98 15.75 0.75 0.86
11 A" 1191 1191 0.61 6.02 0.75 0.86
12 A" 358 358 145.22 3.38 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 11405.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11405.0 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 B2PLYP=FULL/6-311G*
ABC
4.28587 0.82832 0.79944

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-311G*

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability