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

using model chemistry: QCISD(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 QCISD(T)=FULL/daug-cc-pVTZ
 hartrees
Energy at 0K-115.599383
Energy at 298.15K 
HF Energy-115.092337
Nuclear repulsion energy40.335437
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/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' 3859 3859        
2 A' 3126 3126        
3 A' 3028 3028        
4 A' 1533 1533        
5 A' 1491 1491        
6 A' 1384 1384        
7 A' 1090 1090        
8 A' 1061 1061        
9 A" 3071 3071        
10 A" 1523 1523        
11 A" 1188 1188        
12 A" 285 285        

Unscaled Zero Point Vibrational Energy (zpe) 11319.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11319.5 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 QCISD(T)=FULL/daug-cc-pVTZ
ABC
4.28526 0.82799 0.79908

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

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability