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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-115.652688
Energy at 298.15K 
HF Energy-115.524243
Nuclear repulsion energy40.323888
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
4/u)
Dep P Dep U
1 A' 3882 3882 23.71 66.74 0.30 0.46
2 A' 3144 3144 33.79 72.12 0.53 0.69
3 A' 3012 3012 61.72 139.44 0.05 0.10
4 A' 1526 1526 3.77 14.12 0.72 0.84
5 A' 1506 1506 6.31 5.62 0.67 0.80
6 A' 1394 1394 24.52 2.58 0.73 0.85
7 A' 1098 1098 0.84 5.97 0.45 0.62
8 A' 1070 1070 115.56 2.19 0.42 0.60
9 A" 3062 3062 77.25 71.87 0.75 0.86
10 A" 1509 1509 2.35 14.77 0.75 0.86
11 A" 1183 1183 0.67 5.00 0.75 0.86
12 A" 336 336 122.56 3.07 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 11361.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11361.1 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 B2PLYP=FULL/6-311G**
ABC
4.27971 0.82816 0.79910

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