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

using model chemistry: B97D3/TZVP

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/TZVP
 hartrees
Energy at 0K-115.703054
Energy at 298.15K 
HF Energy-115.703054
Nuclear repulsion energy40.060157
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/TZVP
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' 3749 3695 15.95 81.08 0.27 0.42
2 A' 3064 3020 33.92 77.30 0.50 0.67
3 A' 2926 2884 74.01 161.82 0.05 0.10
4 A' 1477 1456 4.31 16.42 0.70 0.82
5 A' 1458 1437 7.20 7.17 0.62 0.77
6 A' 1343 1324 18.36 3.25 0.75 0.86
7 A' 1059 1044 6.76 6.47 0.46 0.63
8 A' 1002 988 115.84 2.34 0.46 0.63
9 A" 2971 2928 81.89 82.34 0.75 0.86
10 A" 1459 1438 1.44 18.62 0.75 0.86
11 A" 1144 1128 0.09 7.81 0.75 0.86
12 A" 315 310 129.42 2.56 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 10983.4 cm-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 10825.3 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 B97D3/TZVP
ABC
4.23803 0.81647 0.78795

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/TZVP

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability