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

using model chemistry: CCSD/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 CCSD/6-31G(2df,p)
 hartrees
Energy at 0K-174.556864
Energy at 298.15K-174.556607
HF Energy-174.132687
Nuclear repulsion energy28.385988
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/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 1113 1052 29.98      

Unscaled Zero Point Vibrational Energy (zpe) 556.3 cm-1
Scaled (by 0.9455) Zero Point Vibrational Energy (zpe) 525.9 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 CCSD/6-31G(2df,p)
B
1.07752

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 -0.711
F2 0.000 0.000 0.632

Atom - Atom Distances (Å)
  O1 F2
O11.3422
F21.3422

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