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

using model chemistry: QCISD(TQ)/6-31+G**

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)/6-31+G**
 hartrees
Energy at 0K-199.071260
Energy at 298.15K-199.071225
HF Energy-198.674433
Nuclear repulsion energy29.345628
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)/6-31+G**
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 838 838        

Unscaled Zero Point Vibrational Energy (zpe) 418.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 418.9 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 QCISD(TQ)/6-31+G**
B
0.83209

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

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.000 0.000 0.730
F2 0.000 0.000 -0.730

Atom - Atom Distances (Å)
  F1 F2
F11.4604
F21.4604

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