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

using model chemistry: HF/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-273.570877
Energy at 298.15K-273.571870
Nuclear repulsion energy77.533400
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/aug-cc-pVTZ
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 1107 14.10      
2 A1 595 542 1.74      
3 B2 1211 1103 87.10      

Unscaled Zero Point Vibrational Energy (zpe) 1511.1 cm-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 1375.7 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 HF/aug-cc-pVTZ
ABC
2.18970 0.40400 0.34107

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.573
F2 0.000 1.048 -0.254
F3 0.000 -1.048 -0.254

Atom - Atom Distances (Å)
  O1 F2 F3
O11.33491.3349
F21.33492.0959
F31.33492.0959

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 103.441
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O 0.250      
2 F -0.125      
3 F -0.125      


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 0.309 0.309
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.639 0.000 0.000
y 0.000 -14.777 0.000
z 0.000 0.000 -14.399
Traceless
 xyz
x -0.051 0.000 0.000
y 0.000 -0.258 0.000
z 0.000 0.000 0.309
Polar
3z2-r20.618
x2-y20.137
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.216 0.000 0.000
y 0.000 2.629 0.000
z 0.000 0.000 1.728


<r2> (average value of r2) Å2
<r2> 32.677
(<r2>)1/2 5.716