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

using model chemistry: CCSD/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 CCSD/daug-cc-pVDZ
 hartrees
Energy at 0K-115.446810
Energy at 298.15K 
HF Energy-115.061311
Nuclear repulsion energy39.999724
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 CCSD/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' 3858 3858 27.62      
2 A' 3139 3139 27.55      
3 A' 3020 3020 57.14      
4 A' 1503 1503 4.05      
5 A' 1467 1467 5.41      
6 A' 1384 1384 26.25      
7 A' 1080 1080 2.19      
8 A' 1058 1058 107.23      
9 A" 3081 3081 52.35      
10 A" 1489 1489 1.98      
11 A" 1172 1172 0.94      
12 A" 295 295 103.01      

Unscaled Zero Point Vibrational Energy (zpe) 11272.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11272.9 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 CCSD/daug-cc-pVDZ
ABC
4.19963 0.81492 0.78663

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

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability