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

using model chemistry: B3LYP/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-274.785543
Energy at 298.15K-274.786378
HF Energy-274.785543
Nuclear repulsion energy73.747534
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/Def2TZVPP
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 1016 978 12.47      
2 A1 481 463 0.82      
3 B2 889 856 107.92      

Unscaled Zero Point Vibrational Energy (zpe) 1193.1 cm-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 1148.5 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/Def2TZVPP
ABC
2.00984 0.36346 0.30780

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.581
F2 0.000 1.109 -0.258
F3 0.000 -1.109 -0.258

Atom - Atom Distances (Å)
  O1 F2 F3
O11.39011.3901
F21.39012.2176
F31.39012.2176

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 105.804
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP 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 0.306 0.306
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.012 0.000 0.000
y 0.000 -14.870 0.000
z 0.000 0.000 -14.419
Traceless
 xyz
x -0.368 0.000 0.000
y 0.000 -0.154 0.000
z 0.000 0.000 0.522
Polar
3z2-r21.043
x2-y2-0.143
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.924 0.000 0.000
y 0.000 2.646 0.000
z 0.000 0.000 1.561


<r2> (average value of r2) Å2
<r2> 35.322
(<r2>)1/2 5.943