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

using model chemistry: CISD/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 CISD/6-311+G(3df,2p)
 hartrees
Energy at 0K-115.496140
Energy at 298.15K 
HF Energy-115.089485
Nuclear repulsion energy40.639135
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 CISD/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' 4029 3714 43.07      
2 A' 3213 2962 25.29      
3 A' 3097 2855 55.61      
4 A' 1570 1447 5.10      
5 A' 1541 1420 4.16      
6 A' 1419 1308 28.85      
7 A' 1134 1045 41.20      
8 A' 1106 1019 84.07      
9 A" 3154 2907 50.03      
10 A" 1560 1438 3.18      
11 A" 1226 1130 1.12      
12 A" 296 273 114.63      

Unscaled Zero Point Vibrational Energy (zpe) 11671.9 cm-1
Scaled (by 0.9218) Zero Point Vibrational Energy (zpe) 10759.1 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 CISD/6-311+G(3df,2p)
ABC
4.35075 0.84072 0.81187

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

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability