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

using model chemistry: HF/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-273.582337
Energy at 298.15K-273.583328
HF Energy-273.582337
Nuclear repulsion energy77.549348
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/Def2TZVPP
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 1216 1102 16.02      
2 A1 594 539 2.00      
3 B2 1210 1097 90.43      

Unscaled Zero Point Vibrational Energy (zpe) 1509.9 cm-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 1368.5 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 HF/Def2TZVPP
ABC
2.19377 0.40394 0.34113

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.574
F2 0.000 1.047 -0.255
F3 0.000 -1.047 -0.255

Atom - Atom Distances (Å)
  O1 F2 F3
O11.33571.3357
F21.33572.0935
F31.33572.0935

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 103.194
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O 0.155      
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 0.303 0.303
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.554 0.000 0.000
y 0.000 -14.756 0.000
z 0.000 0.000 -14.334
Traceless
 xyz
x -0.009 0.000 0.000
y 0.000 -0.312 0.000
z 0.000 0.000 0.321
Polar
3z2-r20.642
x2-y20.202
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.854 0.000 0.000
y 0.000 2.381 0.000
z 0.000 0.000 1.435


<r2> (average value of r2) Å2
<r2> 32.637
(<r2>)1/2 5.713