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

using model chemistry: CCSD(T)/6-311G**

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)/6-311G**
 hartrees
Energy at 0K-115.468652
Energy at 298.15K 
HF Energy-115.074544
Nuclear repulsion energy40.247485
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)/6-311G**
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' 3897 3760        
2 A' 3129 3019        
3 A' 3002 2897        
4 A' 1524 1470        
5 A' 1506 1453        
6 A' 1407 1357        
7 A' 1102 1063        
8 A' 1080 1042        
9 A" 3055 2947        
10 A" 1505 1452        
11 A" 1186 1144        
12 A" 340 328        

Unscaled Zero Point Vibrational Energy (zpe) 11366.4 cm-1
Scaled (by 0.9647) Zero Point Vibrational Energy (zpe) 10965.2 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)/6-311G**
ABC
4.23875 0.82624 0.79699

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-311G**

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability