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

using model chemistry: CCSD(T)/cc-pVQZ

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(T)/cc-pVQZ
 hartrees
Energy at 0K-115.588932
Energy at 298.15K 
HF Energy-115.098871
Nuclear repulsion energy40.359414
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(T)/cc-pVQZ
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' 3873 3756        
2 A' 3135 3040        
3 A' 3016 2925        
4 A' 1522 1476        
5 A' 1487 1442        
6 A' 1388 1346        
7 A' 1093 1060        
8 A' 1064 1032        
9 A" 3074 2981        
10 A" 1510 1464        
11 A" 1182 1146        
12 A" 298 289        

Unscaled Zero Point Vibrational Energy (zpe) 11321.5 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 10978.5 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(T)/cc-pVQZ
ABC
4.29224 0.82906 0.80015

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pVQZ

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability