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

using model chemistry: B97D3/daug-cc-pVDZ

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/daug-cc-pVDZ
 hartrees
Energy at 0K-115.677054
Energy at 298.15K 
HF Energy-115.677054
Nuclear repulsion energy39.935857
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/daug-cc-pVDZ
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' 3743 3743 20.76 82.70 0.18 0.31
2 A' 3068 3068 32.04 69.28 0.51 0.67
3 A' 2933 2933 77.77 188.81 0.02 0.05
4 A' 1453 1453 4.36 5.73 0.74 0.85
5 A' 1418 1418 5.45 1.68 0.25 0.40
6 A' 1339 1339 21.50 1.42 0.25 0.40
7 A' 1052 1052 2.06 4.56 0.21 0.34
8 A' 1006 1006 113.92 2.53 0.27 0.43
9 A" 2990 2990 68.08 78.95 0.75 0.86
10 A" 1438 1438 2.00 5.73 0.75 0.86
11 A" 1132 1132 0.19 0.93 0.75 0.86
12 A" 296 296 98.27 0.82 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 10933.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10933.4 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/daug-cc-pVDZ
ABC
4.19048 0.81249 0.78419

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/daug-cc-pVDZ

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability