return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for F2 (Fluorine diatomic)

using model chemistry: QCISD(TQ)/LANL2DZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D*H 1Σg
Energy calculated at QCISD(TQ)/LANL2DZ
 hartrees
Energy at 0K-198.974443
Energy at 298.15K-198.974339
HF Energy-198.692597
Nuclear repulsion energy27.558330
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 QCISD(TQ)/LANL2DZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σg 666 666        

Unscaled Zero Point Vibrational Energy (zpe) 332.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 332.8 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 QCISD(TQ)/LANL2DZ
B
0.73333

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(TQ)/LANL2DZ

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.000 0.000 0.778
F2 0.000 0.000 -0.778

Atom - Atom Distances (Å)
  F1 F2
F11.5556
F21.5556

picture of Fluorine diatomic state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability