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

using model chemistry: LSDA/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 LSDA/cc-pVDZ
 hartrees
Energy at 0K-22.251385
Energy at 298.15K-22.251176
HF Energy-22.251385
Nuclear repulsion energy4.886439
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 LSDA/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 321 317 16.29      
2 A1 178 176 7.94      
3 B2 149 147 8.73      

Unscaled Zero Point Vibrational Energy (zpe) 323.6 cm-1
Scaled (by 0.989) Zero Point Vibrational Energy (zpe) 320.0 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 LSDA/cc-pVDZ
ABC
0.71263 0.45083 0.27614

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 1.499
Li2 0.000 1.632 -0.750
Li3 0.000 -1.632 -0.750

Atom - Atom Distances (Å)
  Li1 Li2 Li3
Li12.77892.7789
Li22.77893.2648
Li32.77893.2648

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 71.950
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability