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

using model chemistry: QCISD(T)=FULL/aug-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 QCISD(T)=FULL/aug-cc-pVQZ
 hartrees
Energy at 0K-115.655630
Energy at 298.15K 
HF Energy-115.099891
Nuclear repulsion energy40.399769
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-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' 3872 3872        
2 A' 3143 3143        
3 A' 3024 3024        
4 A' 1526 1526        
5 A' 1489 1489        
6 A' 1383 1383        
7 A' 1090 1090        
8 A' 1063 1063        
9 A" 3084 3084        
10 A" 1515 1515        
11 A" 1182 1182        
12 A" 294 294        

Unscaled Zero Point Vibrational Energy (zpe) 11332.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11332.3 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-pVQZ
ABC
4.30370 0.83051 0.80161

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

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability