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

using model chemistry: CCSD/cc-pVQZ

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 CCSD/cc-pVQZ
 hartrees
Energy at 0K-14.903693
Energy at 298.15K-14.903514
HF Energy-14.871630
Nuclear repulsion energy1.764958
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/cc-pVQZ
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 347 329 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 173.3 cm-1
Scaled (by 0.9505) Zero Point Vibrational Energy (zpe) 164.7 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/cc-pVQZ
B
0.65996

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

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 1.349
Li2 0.000 0.000 -1.349

Atom - Atom Distances (Å)
  Li1 Li2
Li12.6984
Li22.6984

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