return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: M06-2X/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 M06-2X/3-21G*
 hartrees
Energy at 0K-273.064769
Energy at 298.15K-273.065615
HF Energy-273.064769
Nuclear repulsion energy71.486691
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 M06-2X/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 1104 1046 6.06      
2 A1 435 412 1.90      
3 B2 1100 1042 24.88      

Unscaled Zero Point Vibrational Energy (zpe) 1319.8 cm-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 1250.1 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 M06-2X/3-21G*
ABC
1.76327 0.35108 0.29279

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.638
F2 0.000 1.124 -0.284
F3 0.000 -1.124 -0.284

Atom - Atom Distances (Å)
  O1 F2 F3
O11.45361.4536
F21.45362.2483
F31.45362.2483

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 101.309
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O 0.142      
2 F -0.071      
3 F -0.071      


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 0.269 0.269
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.321 0.000 0.000
y 0.000 -14.249 0.000
z 0.000 0.000 -13.850
Traceless
 xyz
x -0.272 0.000 0.000
y 0.000 -0.163 0.000
z 0.000 0.000 0.435
Polar
3z2-r20.871
x2-y2-0.073
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 2.137 0.000
z 0.000 0.000 1.069


<r2> (average value of r2) Å2
<r2> 36.282
(<r2>)1/2 6.023