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

using model chemistry: B1B95/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B1B95/6-31+G**
 hartrees
Energy at 0K-274.611074
Energy at 298.15K-274.611921
Nuclear repulsion energy74.045527
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 B1B95/6-31+G**
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 1036 991 12.25      
2 A1 484 463 0.91      
3 B2 919 879 108.21      

Unscaled Zero Point Vibrational Energy (zpe) 1219.7 cm-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 1166.8 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 B1B95/6-31+G**
ABC
2.00960 0.36757 0.31074

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.598
F2 0.000 1.099 -0.266
F3 0.000 -1.099 -0.266

Atom - Atom Distances (Å)
  O1 F2 F3
O11.39721.3972
F21.39722.1973
F31.39722.1973

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 103.682
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O 0.095      
2 F -0.048      
3 F -0.048      


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 0.335 0.335
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.103 0.000 0.000
y 0.000 -14.875 0.000
z 0.000 0.000 -14.440
Traceless
 xyz
x -0.445 0.000 0.000
y 0.000 -0.103 0.000
z 0.000 0.000 0.548
Polar
3z2-r21.097
x2-y2-0.228
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.104 0.000 0.000
y 0.000 2.733 0.000
z 0.000 0.000 1.664


<r2> (average value of r2) Å2
<r2> 35.101
(<r2>)1/2 5.925