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

using model chemistry: ROMP2/6-311+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 ROMP2/6-311+G(3df,2p)
 hartrees
Energy at 0K-115.513874
Energy at 298.15K 
HF Energy-115.088858
Nuclear repulsion energy40.389616
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 ROMP2/6-311+G(3df,2p)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 3900 3900        
2 A' 3189 3189        
3 A' 3060 3060        
4 A' 1538 1538        
5 A' 1500 1500        
6 A' 1375 1375        
7 A' 1097 1097        
8 A' 1068 1068        
9 A" 3130 3130        
10 A" 1528 1528        
11 A" 1193 1193        
12 A" 293 293        

Unscaled Zero Point Vibrational Energy (zpe) 11435.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11435.6 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 ROMP2/6-311+G(3df,2p)
ABC
4.30435 0.83017 0.80126

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/6-311+G(3df,2p)

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability