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

using model chemistry: MP2=FULL/aug-cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B2
Energy calculated at MP2=FULL/aug-cc-pVQZ
 hartrees
Energy at 0K-22.391527
Energy at 298.15K-22.391493
HF Energy-22.321448
Nuclear repulsion energy4.978581
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 MP2=FULL/aug-cc-pVQZ
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 353 338 2.06      
2 A1 175 168 1.10      
3 B2 244 233 0.05      

Unscaled Zero Point Vibrational Energy (zpe) 386.3 cm-1
Scaled (by 0.9564) Zero Point Vibrational Energy (zpe) 369.4 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 MP2=FULL/aug-cc-pVQZ
ABC
0.76834 0.45339 0.28514

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/aug-cc-pVQZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 1.444
Li2 0.000 1.628 -0.722
Li3 0.000 -1.628 -0.722

Atom - Atom Distances (Å)
  Li1 Li2 Li3
Li12.70932.7093
Li22.70933.2556
Li32.70933.2556

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 73.856
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability