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

using model chemistry: CCD/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 CCD/daug-cc-pVDZ
 hartrees
Energy at 0K-115.444342
Energy at 298.15K 
HF Energy-115.061444
Nuclear repulsion energy40.037003
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 CCD/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' 3879 3879 31.22      
2 A' 3148 3148 26.78      
3 A' 3027 3027 55.71      
4 A' 1506 1506 4.19      
5 A' 1472 1472 5.18      
6 A' 1387 1387 27.37      
7 A' 1086 1086 9.31      
8 A' 1065 1065 101.00      
9 A" 3091 3091 50.91      
10 A" 1492 1492 2.17      
11 A" 1175 1175 1.02      
12 A" 297 297 104.55      

Unscaled Zero Point Vibrational Energy (zpe) 11310.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11310.7 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 CCD/daug-cc-pVDZ
ABC
4.20577 0.81658 0.78829

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

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability