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

using model chemistry: HF/CEP-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 HF/CEP-31G
 hartrees
Energy at 0K-0.600348
Energy at 298.15K-0.600211
HF Energy-0.600348
Nuclear repulsion energy0.508235
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 HF/CEP-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 312 281 7.07      
2 A1 168 151 13.06      
3 B2 217 196 9.45      

Unscaled Zero Point Vibrational Energy (zpe) 348.2 cm-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 313.9 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 HF/CEP-31G
ABC
0.57462 0.42500 0.24431

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 1.670
Li2 0.000 1.681 -0.835
Li3 0.000 -1.681 -0.835

Atom - Atom Distances (Å)
  Li1 Li2 Li3
Li13.01643.0164
Li23.01643.3626
Li33.01643.3626

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 67.749
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability