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

using model chemistry: MP2/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 MP2/cc-pVDZ
 hartrees
Energy at 0K-174.457559
Energy at 298.15K-174.457337
HF Energy-174.114270
Nuclear repulsion energy25.387353
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 MP2/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 2372 2259 648.94      

Unscaled Zero Point Vibrational Energy (zpe) 1185.8 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 1129.5 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 MP2/cc-pVDZ
B
0.86189

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 -0.795
F2 0.000 0.000 0.706

Atom - Atom Distances (Å)
  O1 F2
O11.5008
F21.5008

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