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

using model chemistry: LSDA/3-21G

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 LSDA/3-21G
 hartrees
Energy at 0K-14.727418
Energy at 298.15K-14.727240
HF Energy-14.727418
Nuclear repulsion energy1.739137
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 LSDA/3-21G
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 348 342 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 173.8 cm-1
Scaled (by 0.9836) Zero Point Vibrational Energy (zpe) 170.9 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 LSDA/3-21G
B
0.64079

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/3-21G

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 1.369
Li2 0.000 0.000 -1.369

Atom - Atom Distances (Å)
  Li1 Li2
Li12.7385
Li22.7385

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