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

using model chemistry: CCSD/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-115.540821
Energy at 298.15K 
HF Energy-115.095133
Nuclear repulsion energy40.409456
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/Def2TZVPP
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' 3912 3912 30.12      
2 A' 3153 3153 26.59      
3 A' 3037 3037 51.82      
4 A' 1537 1537 3.69      
5 A' 1507 1507 4.56      
6 A' 1405 1405 26.54      
7 A' 1109 1109 7.13      
8 A' 1081 1081 106.81      
9 A" 3092 3092 54.24      
10 A" 1522 1522 2.00      
11 A" 1196 1196 0.98      
12 A" 303 303 111.70      

Unscaled Zero Point Vibrational Energy (zpe) 11426.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11426.9 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/Def2TZVPP
ABC
4.30109 0.83119 0.80218

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/Def2TZVPP

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability