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

using model chemistry: PBE1PBE/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B2
Energy calculated at PBE1PBE/3-21G
 hartrees
Energy at 0K-22.298426
Energy at 298.15K-22.298281
HF Energy-22.298426
Nuclear repulsion energy4.842827
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 PBE1PBE/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 A1 330 317 14.55      
2 A1 176 169 5.31      
3 B2 185 178 5.07      

Unscaled Zero Point Vibrational Energy (zpe) 345.9 cm-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 332.2 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 PBE1PBE/3-21G
ABC
0.69452 0.44578 0.27151

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 1.519
Li2 0.000 1.642 -0.759
Li3 0.000 -1.642 -0.759

Atom - Atom Distances (Å)
  Li1 Li2 Li3
Li12.80792.8079
Li22.80793.2833
Li32.80793.2833

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 71.556
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability