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

using model chemistry: MP2/6-31+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 MP2/6-31+G**
 hartrees
Energy at 0K-249.431877
Energy at 298.15K-249.432907
HF Energy-248.912436
Nuclear repulsion energy72.404976
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 MP2/6-31+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' 2963 2787 2398.54      
2 A' 1257 1182 29.81      
3 A' 667 628 3.32      

Unscaled Zero Point Vibrational Energy (zpe) 2443.4 cm-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 2298.3 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 MP2/6-31+G**
ABC
2.73582 0.41428 0.35979

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 1.119 -0.024 0.000
O2 0.000 0.522 0.000
F3 -0.994 -0.442 0.000

Atom - Atom Distances (Å)
  O1 O2 F3
O11.24482.1537
O21.24481.3851
F32.15371.3851

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 109.843
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at MP2/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.080     -0.061
2 O 0.226     0.173
3 F -0.146     -0.112


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.205 0.638 0.000 0.670
CHELPG        
AIM        
ESP 0.205 0.677 0.000 0.708


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.418 -0.238 0.000
y -0.238 -15.630 0.000
z 0.000 0.000 -15.135
Traceless
 xyz
x -1.036 -0.238 0.000
y -0.238 0.147 0.000
z 0.000 0.000 0.889
Polar
3z2-r21.778
x2-y2-0.788
xy-0.238
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.163 -0.001 0.000
y -0.001 1.675 0.000
z 0.000 0.000 1.215


<r2> (average value of r2) Å2
<r2> 32.355
(<r2>)1/2 5.688