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

using model chemistry: CID/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B2
Energy calculated at CID/3-21G*
 hartrees
Energy at 0K-22.188855
Energy at 298.15K-22.188688
HF Energy-22.165036
Nuclear repulsion energy4.768581
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 CID/3-21G*
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 339 315 5.94      
2 A1 135 125 4.29      
3 B2 211 196 47.64      

Unscaled Zero Point Vibrational Energy (zpe) 342.0 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 318.2 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 CID/3-21G*
ABC
0.72395 0.40703 0.26054

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 1.487
Li2 0.000 1.718 -0.744
Li3 0.000 -1.718 -0.744

Atom - Atom Distances (Å)
  Li1 Li2 Li3
Li12.81602.8160
Li22.81603.4360
Li32.81603.4360

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 75.191
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability