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

using model chemistry: ROMP2/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 ROMP2/cc-pVDZ
 hartrees
Energy at 0K-22.336455
Energy at 298.15K-22.336405
HF Energy-22.306476
Nuclear repulsion energy4.694697
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 ROMP2/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 314 314        
2 A1 155 155        
3 B2 290 290        

Unscaled Zero Point Vibrational Energy (zpe) 379.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 379.9 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 ROMP2/cc-pVDZ
ABC
0.68569 0.40159 0.25326

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 1.528
Li2 0.000 1.730 -0.764
Li3 0.000 -1.730 -0.764

Atom - Atom Distances (Å)
  Li1 Li2 Li3
Li12.87192.8719
Li22.87193.4592
Li32.87193.4592

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 74.063
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability