return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CCD/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at CCD/6-31+G**
 hartrees
Energy at 0K-214.383582
Energy at 298.15K 
HF Energy-213.994648
Nuclear repulsion energy50.848598
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 CCD/6-31+G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Ag 363 342 0.00      
2 Ag 656 618 0.00      
3 B1u 660 622 309.41      
4 B2u 560 528 303.72      
5 B3g 563 530 0.00      
6 B3u 296 279 223.10      

Unscaled Zero Point Vibrational Energy (zpe) 1549.1 cm-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 1459.7 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 CCD/6-31+G**
ABC
0.93994 0.24921 0.19698

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 1.131 0.000
Li2 0.000 -1.131 0.000
F3 0.000 0.000 1.334
F4 0.000 0.000 -1.334

Atom - Atom Distances (Å)
  Li1 Li2 F3 F4
Li12.26111.74881.7488
Li22.26111.74881.7488
F31.74881.74882.6685
F41.74881.74882.6685

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 80.551 Li1 F4 Li2 80.551
F3 Li1 F4 99.449 F3 Li2 F4 99.449
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability