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

using model chemistry: CCSD/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B2
Energy calculated at CCSD/cc-pVTZ
 hartrees
Energy at 0K-22.355834
Energy at 298.15K-22.355695
HF Energy-22.321788
Nuclear repulsion energy4.866678
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 CCSD/cc-pVTZ
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 327 308 19.42      
2 A1 177 167 9.81      
3 B2 188 177 0.17      

Unscaled Zero Point Vibrational Energy (zpe) 346.0 cm-1
Scaled (by 0.9412) Zero Point Vibrational Energy (zpe) 325.7 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 CCSD/cc-pVTZ
ABC
0.70742 0.44690 0.27388

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 1.505
Li2 0.000 1.640 -0.752
Li3 0.000 -1.640 -0.752

Atom - Atom Distances (Å)
  Li1 Li2 Li3
Li12.78982.7898
Li22.78983.2792
Li32.78983.2792

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 71.989
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability