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: B3LYP/CEP-121G*

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/CEP-121G*
 hartrees
Energy at 0K-64.128394
Energy at 298.15K-64.129225
Nuclear repulsion energy43.066270
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/CEP-121G*
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 1023 991 12.44      
2 A1 470 456 0.99      
3 B2 919 891 98.89      

Unscaled Zero Point Vibrational Energy (zpe) 1205.6 cm-1
Scaled (by 0.9694) Zero Point Vibrational Energy (zpe) 1168.7 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/CEP-121G*
ABC
1.96564 0.35795 0.30280

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-121G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.611
F2 0.000 1.113 -0.262
F3 0.000 -1.113 -0.262

Atom - Atom Distances (Å)
  O1 F2 F3
O11.41471.4147
F21.41472.2266
F31.41472.2266

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 103.805
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O 0.208      
2 F -0.104      
3 F -0.104      


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 0.331 0.331
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 0.827 0.000 0.000
y 0.000 2.647 0.000
z 0.000 0.000 1.520


<r2> (average value of r2) Å2
<r2> 29.676
(<r2>)1/2 5.448