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

using model chemistry: B2PLYP=FULL/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at B2PLYP=FULL/3-21G
 hartrees
Energy at 0K-213.566801
Energy at 298.15K 
HF Energy-213.478244
Nuclear repulsion energy52.654600
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 B2PLYP=FULL/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 Ag 754 718 0.00 15.43 0.07 0.14
2 Ag 401 382 0.00 0.50 0.51 0.68
3 B1u 695 662 182.00 0.00 0.53 0.69
4 B2u 640 609 261.01 0.00 0.44 0.62
5 B3g 619 589 0.00 0.29 0.75 0.86
6 B3u 300 285 182.70 0.00 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1704.3 cm-1
Scaled (by 0.952) Zero Point Vibrational Energy (zpe) 1622.5 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 B2PLYP=FULL/3-21G
ABC
0.95151 0.27441 0.21299

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/3-21G

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 1.124 0.000
Li2 0.000 -1.124 0.000
F3 0.000 0.000 1.272
F4 0.000 0.000 -1.272

Atom - Atom Distances (Å)
  Li1 Li2 F3 F4
Li12.24731.69691.6969
Li22.24731.69691.6969
F31.69691.69692.5431
F41.69691.69692.5431

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 82.934 Li1 F4 Li2 82.934
F3 Li1 F4 97.066 F3 Li2 F4 97.066
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability