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

using model chemistry: QCISD/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 QCISD/cc-pVDZ
 hartrees
Energy at 0K-22.351853
Energy at 298.15K-22.351728
HF Energy-22.319100
Nuclear repulsion energy4.799282
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 QCISD/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 329 316 16.41      
2 A1 171 164 7.08      
3 B2 203 195 5.62      

Unscaled Zero Point Vibrational Energy (zpe) 351.7 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 337.4 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 QCISD/cc-pVDZ
ABC
0.70088 0.42785 0.26567

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 1.512
Li2 0.000 1.676 -0.756
Li3 0.000 -1.676 -0.756

Atom - Atom Distances (Å)
  Li1 Li2 Li3
Li12.81962.8196
Li22.81963.3514
Li32.81963.3514

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 72.925
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability