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

using model chemistry: HSEh1PBE/aug-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 HSEh1PBE/aug-cc-pVDZ
 hartrees
Energy at 0K-22.458046
Energy at 298.15K-22.457904
HF Energy-22.458046
Nuclear repulsion energy4.838978
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 HSEh1PBE/aug-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 324 312 17.44      
2 A1 171 165 6.41      
3 B2 194 187 12.77      

Unscaled Zero Point Vibrational Energy (zpe) 344.6 cm-1
Scaled (by 0.9622) Zero Point Vibrational Energy (zpe) 331.6 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 HSEh1PBE/aug-cc-pVDZ
ABC
0.70605 0.43830 0.27043

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 1.506
Li2 0.000 1.656 -0.753
Li3 0.000 -1.656 -0.753

Atom - Atom Distances (Å)
  Li1 Li2 Li3
Li12.80102.8010
Li22.80103.3112
Li32.80103.3112

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 72.467
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability