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

using model chemistry: B1B95/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B1B95/3-21G
 hartrees
Energy at 0K-273.127599
Energy at 298.15K-273.128390
Nuclear repulsion energy70.745309
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 B1B95/3-21G
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 1042 997 5.87      
2 A1 400 382 1.53      
3 B2 1004 961 36.73      

Unscaled Zero Point Vibrational Energy (zpe) 1222.9 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 1170.0 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 B1B95/3-21G
ABC
1.78668 0.33907 0.28499

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.634
F2 0.000 1.144 -0.282
F3 0.000 -1.144 -0.282

Atom - Atom Distances (Å)
  O1 F2 F3
O11.46521.4652
F21.46522.2878
F31.46522.2878

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 102.654
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O 0.128      
2 F -0.064      
3 F -0.064      


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 0.243 0.243
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.223 0.000 0.000
y 0.000 -14.012 0.000
z 0.000 0.000 -13.656
Traceless
 xyz
x -0.389 0.000 0.000
y 0.000 -0.072 0.000
z 0.000 0.000 0.461
Polar
3z2-r20.922
x2-y2-0.211
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.142 0.000 0.000
y 0.000 2.250 0.000
z 0.000 0.000 1.042


<r2> (average value of r2) Å2
<r2> 36.916
(<r2>)1/2 6.076