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

using model chemistry: M06-2X/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 M06-2X/aug-cc-pVTZ
 hartrees
Energy at 0K-274.673275
Energy at 298.15K-274.674192
HF Energy-274.673275
Nuclear repulsion energy75.383080
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/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 1107 1058 12.04      
2 A1 528 505 1.00      
3 B2 1033 987 87.13      

Unscaled Zero Point Vibrational Energy (zpe) 1333.9 cm-1
Scaled (by 0.9557) Zero Point Vibrational Energy (zpe) 1274.8 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 M06-2X/aug-cc-pVTZ
ABC
2.04570 0.38369 0.32309

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.586
F2 0.000 1.077 -0.260
F3 0.000 -1.077 -0.260

Atom - Atom Distances (Å)
  O1 F2 F3
O11.37031.3703
F21.37032.1549
F31.37032.1549

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 103.684
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O 0.174      
2 F -0.087      
3 F -0.087      


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 0.307 0.307
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.009 0.000 0.000
y 0.000 -14.864 0.000
z 0.000 0.000 -14.524
Traceless
 xyz
x -0.315 0.000 0.000
y 0.000 -0.097 0.000
z 0.000 0.000 0.412
Polar
3z2-r20.824
x2-y2-0.145
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.365 0.000 0.000
y 0.000 2.771 0.000
z 0.000 0.000 1.878


<r2> (average value of r2) Å2
<r2> 34.111
(<r2>)1/2 5.840