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All results from a given calculation for Li2 (Lithium diatomic)

using model chemistry: PBEPBE/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D*H 1Σg
Energy calculated at PBEPBE/6-31G**
 hartrees
Energy at 0K-14.951187
Energy at 298.15K-14.950989
HF Energy-14.951187
Nuclear repulsion energy1.731501
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 PBEPBE/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σg 331 326 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 165.3 cm-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 163.0 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 PBEPBE/6-31G**
B
0.63518

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/6-31G**

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 1.375
Li2 0.000 0.000 -1.375

Atom - Atom Distances (Å)
  Li1 Li2
Li12.7506
Li22.7506

picture of Lithium diatomic state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability