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

using model chemistry: B3LYP/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3LYP/cc-pVDZ
 hartrees
Energy at 0K-274.670234
Energy at 298.15K-274.671048
Nuclear repulsion energy73.278458
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/cc-pVDZ
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 994 964 10.68      
2 A1 468 454 1.00      
3 B2 860 834 84.61      

Unscaled Zero Point Vibrational Energy (zpe) 1160.8 cm-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 1126.0 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 B3LYP/cc-pVDZ
ABC
1.98803 0.35859 0.30380

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.601
F2 0.000 1.112 -0.267
F3 0.000 -1.112 -0.267

Atom - Atom Distances (Å)
  O1 F2 F3
O11.41091.4109
F21.41092.2246
F31.41092.2246

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 104.070
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O 0.157      
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 0.294 0.294
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 0.416 0.000 0.000
y 0.000 2.302 0.000
z 0.000 0.000 1.184


<r2> (average value of r2) Å2
<r2> 35.412
(<r2>)1/2 5.951