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

using model chemistry: CCSD/aug-cc-pVQZ

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/aug-cc-pVQZ
 hartrees
Energy at 0K-174.710130
Energy at 298.15K-174.709873
HF Energy-174.207789
Nuclear repulsion energy28.408050
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/aug-cc-pVQZ
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 1111 1059 39.62      

Unscaled Zero Point Vibrational Energy (zpe) 555.3 cm-1
Scaled (by 0.9534) Zero Point Vibrational Energy (zpe) 529.5 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/aug-cc-pVQZ
B
1.07919

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/aug-cc-pVQZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 -0.710
F2 0.000 0.000 0.631

Atom - Atom Distances (Å)
  O1 F2
O11.3412
F21.3412

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