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

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

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A"
Energy calculated at QCISD/6-31+G**
 hartrees
Energy at 0K-249.471336
Energy at 298.15K-249.472070
HF Energy-248.894858
Nuclear repulsion energy 
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 QCISD/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 A' 1410 1333 102.01      
2 A' 681 644 99.65      
3 A' 439 415 27.54      

Unscaled Zero Point Vibrational Energy (zpe) 1265.0 cm-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 1195.9 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 QCISD/6-31+G**
ABC
2.55185 0.35043 0.30812

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 1.152 0.159 0.000
O2 0.000 0.571 0.000
F3 -1.024 -0.648 0.000

Atom - Atom Distances (Å)
  O1 O2 F3
O11.22332.3207
O21.22331.5920
F32.32071.5920

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 110.356
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability