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

using model chemistry: QCISD/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 QCISD/6-31G*
 hartrees
Energy at 0K-14.896608
Energy at 298.15K-14.896421
HF Energy-14.866771
Nuclear repulsion energy1.742193
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 QCISD/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 342 326 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 171.2 cm-1
Scaled (by 0.9523) 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 QCISD/6-31G*
B
0.64305

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

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 1.367
Li2 0.000 0.000 -1.367

Atom - Atom Distances (Å)
  Li1 Li2
Li12.7337
Li22.7337

picture of Lithium diatomic state 1 conformation 1
More geometry information
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability