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

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

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-pVDZ
 hartrees
Energy at 0K-115.461550
Energy at 298.15K 
HF Energy-115.060424
Nuclear repulsion energy39.894983
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-pVDZ
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' 3821 3706        
2 A' 3134 3040        
3 A' 3008 2918        
4 A' 1493 1449        
5 A' 1459 1416        
6 A' 1372 1331        
7 A' 1068 1036        
8 A' 1038 1007        
9 A" 3074 2982        
10 A" 1482 1438        
11 A" 1161 1127        
12 A" 308 299        

Unscaled Zero Point Vibrational Energy (zpe) 11208.7 cm-1
Scaled (by 0.9701) Zero Point Vibrational Energy (zpe) 10873.6 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-pVDZ
ABC
4.18267 0.81004 0.78190

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

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability