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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-247.908864
HF Energy-247.566888
Nuclear repulsion energy68.102177
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' 6084 5807 11207.60      
2 A' 1189 1135 36.16      
3 A' 522 498 3.16      

Unscaled Zero Point Vibrational Energy (zpe) 3897.4 cm-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 3720.0 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
2.16051 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 106.242
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at MP2/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O 0.027     0.028
2 O 0.086     0.023
3 F -0.113     -0.052


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.412 0.086 0.000 0.421
CHELPG        
AIM        
ESP 0.424 0.126 0.000 0.442


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.083 -0.199 0.000
y -0.199 -14.994 0.000
z 0.000 0.000 -14.236
Traceless
 xyz
x -0.468 -0.199 0.000
y -0.199 -0.334 0.000
z 0.000 0.000 0.802
Polar
3z2-r21.604
x2-y2-0.089
xy-0.199
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.363 -0.235 0.000
y -0.235 0.873 0.000
z 0.000 0.000 0.345


<r2> (average value of r2) Å2
<r2> 34.564
(<r2>)1/2 5.879