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

using model chemistry: CCSD/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-174.490048
Energy at 298.15K-174.489775
HF Energy-174.134078
Nuclear repulsion energy27.901764
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/cc-pVDZ
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 1001 948 26.06      

Unscaled Zero Point Vibrational Energy (zpe) 500.6 cm-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 474.2 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/cc-pVDZ
B
1.04107

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 -0.723
F2 0.000 0.000 0.643

Atom - Atom Distances (Å)
  O1 F2
O11.3655
F21.3655

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