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

using model chemistry: QCISD(T)=FULL/6-311+G(3df,2p)

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/6-311+G(3df,2p)
 hartrees
Energy at 0K-115.594598
Energy at 298.15K 
HF Energy-115.088858
Nuclear repulsion energy40.382950
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/6-311+G(3df,2p)
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' 3890 3890        
2 A' 3148 3148        
3 A' 3027 3027        
4 A' 1544 1544        
5 A' 1506 1506        
6 A' 1392 1392        
7 A' 1102 1102        
8 A' 1069 1069        
9 A" 3089 3089        
10 A" 1525 1525        
11 A" 1198 1198        
12 A" 300 300        

Unscaled Zero Point Vibrational Energy (zpe) 11395.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11395.3 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/6-311+G(3df,2p)
ABC
4.29376 0.83049 0.80158

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/6-311+G(3df,2p)

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability