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All results from a given calculation for Li3 (Lithium trimer)

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

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B2
Energy calculated at CCD/6-31G**
 hartrees
Energy at 0K-22.338760
Energy at 298.15K-22.338598
HF Energy-22.312867
Nuclear repulsion energy4.735111
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 CCD/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 A1 338 317 6.79      
2 A1 137 128 0.14      
3 B2 212 199 52.46      

Unscaled Zero Point Vibrational Energy (zpe) 343.5 cm-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 322.1 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 CCD/6-31G**
ABC
0.74924 0.38636 0.25491

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 1.462
Li2 0.000 1.763 -0.731
Li3 0.000 -1.763 -0.731

Atom - Atom Distances (Å)
  Li1 Li2 Li3
Li12.81422.8142
Li22.81423.5267
Li32.81423.5267

picture of Lithium trimer state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Li2 Li1 Li3 77.598
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability