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

using model chemistry: CCSD(T)=FULL/6-311+G(3df,2p)

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)=FULL/6-311+G(3df,2p)
 hartrees
Energy at 0K-115.594217
Energy at 298.15K 
HF Energy-115.088884
Nuclear repulsion energy40.389573
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)=FULL/6-311+G(3df,2p)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 3891 3891        
2 A' 3146 3146        
3 A' 3027 3027        
4 A' 1530 1530        
5 A' 1497 1497        
6 A' 1385 1385        
7 A' 1096 1096        
8 A' 1071 1071        
9 A" 3084 3084        
10 A" 1520 1520        
11 A" 1190 1190        
12 A" 291 291        

Unscaled Zero Point Vibrational Energy (zpe) 11363.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11363.5 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)=FULL/6-311+G(3df,2p)
ABC
4.29599 0.83072 0.80186

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/6-311+G(3df,2p)

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability