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

using model chemistry: wB97X-D/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at wB97X-D/cc-pVTZ
 hartrees
Energy at 0K-274.684710
Energy at 298.15K-274.685590
HF Energy-274.684710
Nuclear repulsion energy74.804964
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 wB97X-D/cc-pVTZ
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 1059 1012 12.93      
2 A1 509 487 0.91      
3 B2 944 902 102.22      

Unscaled Zero Point Vibrational Energy (zpe) 1255.7 cm-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 1200.5 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 wB97X-D/cc-pVTZ
ABC
2.06471 0.37418 0.31677

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.578
F2 0.000 1.095 -0.257
F3 0.000 -1.095 -0.257

Atom - Atom Distances (Å)
  O1 F2 F3
O11.37651.3765
F21.37652.1899
F31.37652.1899

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 105.397
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O 0.137      
2 F -0.068      
3 F -0.068      


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 0.271 0.271
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.762 0.000 0.000
y 0.000 -14.577 0.000
z 0.000 0.000 -14.190
Traceless
 xyz
x -0.379 0.000 0.000
y 0.000 -0.101 0.000
z 0.000 0.000 0.479
Polar
3z2-r20.959
x2-y2-0.185
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.743 0.000 0.000
y 0.000 2.425 0.000
z 0.000 0.000 1.420


<r2> (average value of r2) Å2
<r2> 34.422
(<r2>)1/2 5.867