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

using model chemistry: CCSD(T)/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD(T)/6-31+G**
 hartrees
Energy at 0K-115.423723
Energy at 298.15K 
HF Energy-115.051154
Nuclear repulsion energy40.143220
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 CCSD(T)/6-31+G**
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' 3884 3727        
2 A' 3198 3069        
3 A' 3063 2939        
4 A' 1550 1488        
5 A' 1514 1453        
6 A' 1383 1327        
7 A' 1082 1039        
8 A' 1061 1018        
9 A" 3129 3002        
10 A" 1538 1475        
11 A" 1190 1142        
12 A" 319 306        

Unscaled Zero Point Vibrational Energy (zpe) 11454.9 cm-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 10992.1 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 CCSD(T)/6-31+G**
ABC
4.26206 0.81891 0.79033

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31+G**

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability