return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for F2O (Difluorine monoxide)

using model chemistry: PBEPBE/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at PBEPBE/6-311G*
 hartrees
Energy at 0K-274.492884
Energy at 298.15K-274.493625
Nuclear repulsion energy72.312662
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 PBEPBE/6-311G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 939 929 10.95      
2 A1 440 436 0.87      
3 B2 754 746 118.64      

Unscaled Zero Point Vibrational Energy (zpe) 1066.2 cm-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 1055.2 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 PBEPBE/6-311G*
ABC
1.98148 0.34612 0.29465

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.602
F2 0.000 1.132 -0.267
F3 0.000 -1.132 -0.267

Atom - Atom Distances (Å)
  O1 F2 F3
O11.42741.4274
F21.42742.2643
F31.42742.2643

picture of Difluorine monoxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 O1 F3 104.961
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O 0.155      
2 F -0.078      
3 F -0.078      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 0.263 0.263
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.943 0.000 0.000
y 0.000 -14.675 0.000
z 0.000 0.000 -14.252
Traceless
 xyz
x -0.479 0.000 0.000
y 0.000 -0.078 0.000
z 0.000 0.000 0.557
Polar
3z2-r21.114
x2-y2-0.268
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.482 0.000 0.000
y 0.000 2.493 0.000
z 0.000 0.000 1.252


<r2> (average value of r2) Å2
<r2> 36.392
(<r2>)1/2 6.033