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

using model chemistry: MP2=FULL/aug-cc-pVDZ

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=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-249.554413
Energy at 298.15K-249.555025
Nuclear repulsion energy66.508980
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=FULL/aug-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 A' 2211 2143 558.16      
2 A' 607 589 8.65      
3 A' 339 329 4.45      

Unscaled Zero Point Vibrational Energy (zpe) 1578.8 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 1530.1 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=FULL/aug-cc-pVDZ
ABC
2.89072 0.30164 0.27314

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 1.126 0.389 0.000
O2 0.000 0.591 0.000
F3 -1.001 -0.871 0.000

Atom - Atom Distances (Å)
  O1 O2 F3
O11.14422.4725
O21.14421.7720
F32.47251.7720

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 114.228
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability