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

using model chemistry: LSDA/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at LSDA/STO-3G
 hartrees
Energy at 0K-269.515666
Energy at 298.15K-269.516510
Nuclear repulsion energy73.265365
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 LSDA/STO-3G
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 1266 1134 3.23      
2 A1 474 425 0.99      
3 B2 1207 1081 45.45      

Unscaled Zero Point Vibrational Energy (zpe) 1473.8 cm-1
Scaled (by 0.8955) Zero Point Vibrational Energy (zpe) 1319.7 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 LSDA/STO-3G
ABC
1.99802 0.35772 0.30340

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.599
F2 0.000 1.114 -0.266
F3 0.000 -1.114 -0.266

Atom - Atom Distances (Å)
  O1 F2 F3
O11.41061.4106
F21.41062.2273
F31.41062.2273

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 104.277
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O 0.009      
2 F -0.005      
3 F -0.005      


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 -0.218 0.218
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.477 0.000 0.000
y 0.000 -12.052 0.000
z 0.000 0.000 -12.343
Traceless
 xyz
x -0.280 0.000 0.000
y 0.000 0.359 0.000
z 0.000 0.000 -0.079
Polar
3z2-r2-0.157
x2-y2-0.426
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.041 0.000 0.000
y 0.000 1.498 0.000
z 0.000 0.000 0.551


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000