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

using model chemistry: B3LYP/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-274.775802
Energy at 298.15K-274.776641
Nuclear repulsion energy73.716135
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/aug-cc-pVTZ
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 1019 986 10.58      
2 A1 480 465 0.64      
3 B2 894 865 106.90      

Unscaled Zero Point Vibrational Energy (zpe) 1196.5 cm-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 1157.6 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/aug-cc-pVTZ
ABC
2.00620 0.36328 0.30759

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.598
F2 0.000 1.105 -0.266
F3 0.000 -1.105 -0.266

Atom - Atom Distances (Å)
  O1 F2 F3
O11.40281.4028
F21.40282.2102
F31.40282.2102

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 103.962
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O 0.207      
2 F -0.103      
3 F -0.103      


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 0.324 0.324
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.149 0.000 0.000
y 0.000 -14.972 0.000
z 0.000 0.000 -14.540
Traceless
 xyz
x -0.393 0.000 0.000
y 0.000 -0.127 0.000
z 0.000 0.000 0.521
Polar
3z2-r21.042
x2-y2-0.177
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.431 0.000 0.000
y 0.000 3.011 0.000
z 0.000 0.000 1.957


<r2> (average value of r2) Å2
<r2> 35.415
(<r2>)1/2 5.951