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

using model chemistry: PBEPBE/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B2
Energy calculated at PBEPBE/cc-pVDZ
 hartrees
Energy at 0K-22.437673
Energy at 298.15K-22.437510
HF Energy-22.437673
Nuclear repulsion energy4.855047
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 PBEPBE/cc-pVDZ
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 322 320 17.45      
2 A1 174 173 6.53      
3 B2 181 180 19.41      

Unscaled Zero Point Vibrational Energy (zpe) 338.2 cm-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 336.2 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 PBEPBE/cc-pVDZ
ABC
0.70162 0.44607 0.27270

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 1.511
Li2 0.000 1.641 -0.755
Li3 0.000 -1.641 -0.755

Atom - Atom Distances (Å)
  Li1 Li2 Li3
Li12.79822.7982
Li22.79823.2822
Li32.79823.2822

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 71.815
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability