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

using model chemistry: B3LYP/3-21G*

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/3-21G*
 hartrees
Energy at 0K-273.183637
Energy at 298.15K-273.184415
Nuclear repulsion energy70.269468
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/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 A1 1022 984 5.55      
2 A1 397 382 1.42      
3 B2 982 945 38.15      

Unscaled Zero Point Vibrational Energy (zpe) 1200.6 cm-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 1155.0 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/3-21G*
ABC
1.77586 0.33353 0.28079

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.636
F2 0.000 1.153 -0.283
F3 0.000 -1.153 -0.283

Atom - Atom Distances (Å)
  O1 F2 F3
O11.47431.4743
F21.47432.3067
F31.47432.3067

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 102.945
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O 0.124      
2 F -0.062      
3 F -0.062      


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 0.236 0.236
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 0.140 0.000 0.000
y 0.000 2.290 0.000
z 0.000 0.000 1.041


<r2> (average value of r2) Å2
<r2> 37.321
(<r2>)1/2 6.109