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All results from a given calculation for FOO (Dioxygen monofluoride radical)

using model chemistry: MP2/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A"
Energy calculated at MP2/3-21G*
 hartrees
Energy at 0K-247.907927
Energy at 298.15K-247.908863
HF Energy-247.566888
Nuclear repulsion energy68.102421
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 MP2/3-21G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 6082 5785 11194.06      
2 A' 1189 1131 36.16      
3 A' 522 497 3.16      

Unscaled Zero Point Vibrational Energy (zpe) 3896.4 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 3706.6 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 MP2/3-21G*
ABC
2.16062 0.38235 0.32486

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 1.188 -0.184 0.000
O2 0.000 0.576 0.000
F3 -1.056 -0.348 0.000

Atom - Atom Distances (Å)
  O1 O2 F3
O11.41052.2504
O21.41051.4028
F32.25041.4028

picture of Dioxygen monofluoride radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 O2 F3 106.243
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability