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

using model chemistry: CCSD(T)=FULL/daug-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 CCSD(T)=FULL/daug-cc-pVTZ
 hartrees
Energy at 0K-115.598990
Energy at 298.15K 
HF Energy-115.092362
Nuclear repulsion energy40.345148
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/daug-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' 3862 3862        
2 A' 3127 3127        
3 A' 3030 3030        
4 A' 1533 1533        
5 A' 1492 1492        
6 A' 1385 1385        
7 A' 1091 1091        
8 A' 1063 1063        
9 A" 3072 3072        
10 A" 1523 1523        
11 A" 1189 1189        
12 A" 286 286        

Unscaled Zero Point Vibrational Energy (zpe) 11326.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11326.1 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/daug-cc-pVTZ
ABC
4.28679 0.82846 0.79954

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

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability