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

using model chemistry: B1B95/STO-3G

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/STO-3G
 hartrees
Energy at 0K-270.804254
Energy at 298.15K-270.805118
Nuclear repulsion energy73.644798
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/STO-3G
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 1289 1138 3.21      
2 A1 490 433 1.22      
3 B2 1251 1105 20.88      

Unscaled Zero Point Vibrational Energy (zpe) 1515.2 cm-1
Scaled (by 0.883) Zero Point Vibrational Energy (zpe) 1337.9 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/STO-3G
ABC
1.95115 0.36630 0.30840

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.607
F2 0.000 1.101 -0.270
F3 0.000 -1.101 -0.270

Atom - Atom Distances (Å)
  O1 F2 F3
O11.40671.4067
F21.40672.2011
F31.40672.2011

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 102.957
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O 0.023      
2 F -0.012      
3 F -0.012      


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 -0.179 0.179
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.473 0.000 0.000
y 0.000 -12.160 0.000
z 0.000 0.000 -12.392
Traceless
 xyz
x -0.197 0.000 0.000
y 0.000 0.272 0.000
z 0.000 0.000 -0.076
Polar
3z2-r2-0.151
x2-y2-0.313
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.042 0.000 0.000
y 0.000 1.436 0.000
z 0.000 0.000 0.571


<r2> (average value of r2) Å2
<r2> 33.761
(<r2>)1/2 5.810