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All results from a given calculation for Li2F2 (Lithium fluoride dimer)

using model chemistry: CID/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at CID/6-31G*
 hartrees
Energy at 0K-214.336147
Energy at 298.15K 
HF Energy-213.982165
Nuclear repulsion energy51.542027
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/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Ag 382 353 0.00      
2 Ag 723 668 0.00      
3 B1u 728 672 245.75      
4 B2u 605 559 309.19      
5 B3g 603 557 0.00      
6 B3u 303 279 204.56      

Unscaled Zero Point Vibrational Energy (zpe) 1672.0 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 1544.4 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 CID/6-31G*
ABC
0.97120 0.25541 0.20223

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-31G*

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 1.112 0.000
Li2 0.000 -1.112 0.000
F3 0.000 0.000 1.318
F4 0.000 0.000 -1.318

Atom - Atom Distances (Å)
  Li1 Li2 F3 F4
Li12.22441.72451.7245
Li22.22441.72451.7245
F31.72451.72452.6359
F41.72451.72452.6359

picture of Lithium fluoride dimer state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Li1 F3 Li2 80.320 Li1 F4 Li2 80.320
F3 Li1 F4 99.680 F3 Li2 F4 99.680
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability