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All results from a given calculation for FO (Oxygen monofluoride)

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

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Π
Energy calculated at PBEPBE/6-31G(2df,p)
 hartrees
Energy at 0K-174.719476
Energy at 298.15K-174.719221
HF Energy-174.719476
Nuclear repulsion energy28.193116
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 PBEPBE/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 Σ 1123 1111 26.51      

Unscaled Zero Point Vibrational Energy (zpe) 561.5 cm-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 555.7 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 PBEPBE/6-31G(2df,p)
B
1.06292

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 -0.715
F2 0.000 0.000 0.636

Atom - Atom Distances (Å)
  O1 F2
O11.3514
F21.3514

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