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

using model chemistry: B3LYPultrafine/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B3LYPultrafine/6-311+G(3df,2p)
 hartrees
Energy at 0K-115.773090
Energy at 298.15K 
HF Energy-115.773090
Nuclear repulsion energy40.295708
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 B3LYPultrafine/6-311+G(3df,2p)
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' 3857 3857 31.71 70.59 0.22 0.37
2 A' 3108 3108 24.87 64.67 0.49 0.66
3 A' 2991 2991 62.54 149.22 0.03 0.06
4 A' 1511 1511 5.37 6.01 0.74 0.85
5 A' 1481 1481 3.01 0.86 0.25 0.40
6 A' 1366 1366 24.44 1.27 0.59 0.74
7 A' 1077 1077 1.27 5.21 0.26 0.41
8 A' 1044 1044 121.81 2.73 0.24 0.38
9 A" 3038 3038 54.18 68.55 0.75 0.86
10 A" 1500 1500 3.13 5.68 0.75 0.86
11 A" 1174 1174 0.44 1.38 0.75 0.86
12 A" 289 289 110.20 0.74 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 11217.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11217.3 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 B3LYPultrafine/6-311+G(3df,2p)
ABC
4.29494 0.82554 0.79720

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/6-311+G(3df,2p)

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability