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

using model chemistry: B3LYP/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-274.666148
Energy at 298.15K-274.666996
Nuclear repulsion energy74.099089
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/6-31G(2df,p)
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 1035 999 8.90      
2 A1 487 470 0.64      
3 B2 916 884 81.38      

Unscaled Zero Point Vibrational Energy (zpe) 1218.8 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 1176.2 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/6-31G(2df,p)
ABC
2.02157 0.36746 0.31094

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.596
F2 0.000 1.099 -0.265
F3 0.000 -1.099 -0.265

Atom - Atom Distances (Å)
  O1 F2 F3
O11.39581.3958
F21.39582.1976
F31.39582.1976

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 103.856
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O 0.226      
2 F -0.113      
3 F -0.113      


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 0.189 0.189
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.467 0.000 0.000
y 0.000 -14.113 0.000
z 0.000 0.000 -13.889
Traceless
 xyz
x -0.466 0.000 0.000
y 0.000 0.064 0.000
z 0.000 0.000 0.401
Polar
3z2-r20.803
x2-y2-0.353
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.017 0.000 0.000
y 0.000 2.520 0.000
z 0.000 0.000 1.542


<r2> (average value of r2) Å2
<r2> 34.677
(<r2>)1/2 5.889