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

using model chemistry: B1B95/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B2
Energy calculated at B1B95/6-31G*
 hartrees
Energy at 0K-22.489865
Energy at 298.15K-22.489636
HF Energy-22.489865
Nuclear repulsion energy4.770724
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 B1B95/6-31G*
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 311 295 15.76      
2 A1 145 137 7.10      
3 B2 182 173 9.71      

Unscaled Zero Point Vibrational Energy (zpe) 319.0 cm-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 302.9 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 B1B95/6-31G*
ABC
0.71860 0.41013 0.26111

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 1.493
Li2 0.000 1.711 -0.747
Li3 0.000 -1.711 -0.747

Atom - Atom Distances (Å)
  Li1 Li2 Li3
Li12.81862.8186
Li22.81863.4230
Li32.81863.4230

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 74.776
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability