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

using model chemistry: QCISD(T)=FULL/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD(T)=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-115.597336
Energy at 298.15K 
HF Energy-115.092199
Nuclear repulsion energy40.337384
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 QCISD(T)=FULL/aug-cc-pVTZ
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' 3863 3863        
2 A' 3128 3128        
3 A' 3028 3028        
4 A' 1534 1534        
5 A' 1490 1490        
6 A' 1383 1383        
7 A' 1087 1087        
8 A' 1059 1059        
9 A" 3069 3069        
10 A" 1524 1524        
11 A" 1189 1189        
12 A" 285 285        

Unscaled Zero Point Vibrational Energy (zpe) 11319.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11319.2 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 QCISD(T)=FULL/aug-cc-pVTZ
ABC
4.28956 0.82790 0.79904

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/aug-cc-pVTZ

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability