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

using model chemistry: B3LYP/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 B3LYP/3-21G
 hartrees
Energy at 0K-248.690460
Energy at 298.15K-248.691224
Nuclear repulsion energy66.157501
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 B3LYP/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' 1126 1086 8.55      
2 A' 813 784 57.82      
3 A' 438 422 3.54      

Unscaled Zero Point Vibrational Energy (zpe) 1188.1 cm-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 1146.4 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 B3LYP/3-21G
ABC
2.27139 0.34513 0.29961

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 1.213 0.017 0.000
O2 0.000 0.579 0.000
F3 -1.078 -0.529 0.000

Atom - Atom Distances (Å)
  O1 O2 F3
O11.33682.3550
O21.33681.5461
F32.35501.5461

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 109.341
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.003      
2 O 0.107      
3 F -0.104      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.367 0.408 0.000 0.549
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.969 0.368 0.000
y 0.368 1.073 0.000
z 0.000 0.000 0.334


<r2> (average value of r2) Å2
<r2> 36.523
(<r2>)1/2 6.043