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

using model chemistry: MP2/6-31+G**

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 MP2/6-31+G**
 hartrees
Energy at 0K-174.438637
Energy at 298.15K-174.438416
HF Energy-174.106069
Nuclear repulsion energy25.235574
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 MP2/6-31+G**
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 2303 2166 800.77      

Unscaled Zero Point Vibrational Energy (zpe) 1151.3 cm-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 1082.9 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 MP2/6-31+G**
B
0.85161

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31+G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 -0.799
F2 0.000 0.000 0.710

Atom - Atom Distances (Å)
  O1 F2
O11.5098
F21.5098

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