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

using model chemistry: MP3=FULL/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B2
Energy calculated at MP3=FULL/TZVP
 hartrees
Energy at 0K-22.376010
Energy at 298.15K-22.376077
HF Energy-22.309685
Nuclear repulsion energy4.802832
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 MP3=FULL/TZVP
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 393 367 93.96      
2 A1 179 167 84.94      
3 B2 285 266 56.14      

Unscaled Zero Point Vibrational Energy (zpe) 428.4 cm-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 400.0 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 MP3=FULL/TZVP
ABC
0.70697 0.42593 0.26580

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 1.505
Li2 0.000 1.679 -0.753
Li3 0.000 -1.679 -0.753

Atom - Atom Distances (Å)
  Li1 Li2 Li3
Li12.81402.8140
Li22.81403.3589
Li32.81403.3589

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 73.285
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability