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All results from a given calculation for F2 (Fluorine diatomic)

using model chemistry: CCD/6-31G(2df,p)

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 CCD/6-31G(2df,p)
 hartrees
Energy at 0K-199.152919
Energy at 298.15K-199.152930
HF Energy-198.682760
Nuclear repulsion energy30.900445
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/6-31G(2df,p)
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 1043 988 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 521.5 cm-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 493.9 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/6-31G(2df,p)
B
0.92229

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G(2df,p)

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.000 0.000 0.694
F2 0.000 0.000 -0.694

Atom - Atom Distances (Å)
  F1 F2
F11.3871
F21.3871

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