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

using model chemistry: CCSD=FULL/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=FULL/Def2TZVPP
 hartrees
Energy at 0K-115.579648
Energy at 298.15K 
HF Energy-115.095257
Nuclear repulsion energy40.466738
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=FULL/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 30.51      
2 A' 3152 3152 25.96      
3 A' 3036 3036 51.55      
4 A' 1538 1538 3.84      
5 A' 1509 1509 4.36      
6 A' 1404 1404 26.45      
7 A' 1110 1110 8.38      
8 A' 1083 1083 106.12      
9 A" 3090 3090 53.30      
10 A" 1524 1524 2.12      
11 A" 1199 1199 0.94      
12 A" 302 302 112.15      

Unscaled Zero Point Vibrational Energy (zpe) 11429.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11429.5 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=FULL/Def2TZVPP
ABC
4.31684 0.83338 0.80431

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

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability