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: CCSD(T)=FULL/6-311G**

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 CCSD(T)=FULL/6-311G**
 hartrees
Energy at 0K-199.211691
Energy at 298.15K-199.211636
HF Energy-198.723133
Nuclear repulsion energy29.725622
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 CCSD(T)=FULL/6-311G**
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 772 772        

Unscaled Zero Point Vibrational Energy (zpe) 386.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 386.0 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 CCSD(T)=FULL/6-311G**
B
0.85378

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/6-311G**

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.000 0.000 0.721
F2 0.000 0.000 -0.721

Atom - Atom Distances (Å)
  F1 F2
F11.4417
F21.4417

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