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

using model chemistry: HF/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 HF/3-21G*
 hartrees
Energy at 0K-272.011471
Energy at 298.15K-272.012377
Nuclear repulsion energy72.768687
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 HF/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 1167 1053 6.19      
2 A1 481 434 2.78      
3 B2 1227 1108 14.61      

Unscaled Zero Point Vibrational Energy (zpe) 1437.6 cm-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 1297.6 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 HF/3-21G*
ABC
1.83769 0.36291 0.30306

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.625
F2 0.000 1.106 -0.278
F3 0.000 -1.106 -0.278

Atom - Atom Distances (Å)
  O1 F2 F3
O11.42741.4274
F21.42742.2113
F31.42742.2113

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 101.539
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O 0.174 0.072    
2 F -0.087 -0.036    
3 F -0.087 -0.036    


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 0.306 0.306
CHELPG 0.000 0.000 0.313 0.313
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 0.146 0.000 0.000
y 0.000 2.437 0.000
z 0.000 0.000 1.130


<r2> (average value of r2) Å2
<r2> 35.431
(<r2>)1/2 5.952