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

using model chemistry: QCISD/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD/3-21G
 hartrees
Energy at 0K-272.408215
Energy at 298.15K-272.408935
HF Energy-272.001881
Nuclear repulsion energy69.002698
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 QCISD/3-21G
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 907 879 3.16      
2 A1 372 361 1.18      
3 B2 917 889 6.90      

Unscaled Zero Point Vibrational Energy (zpe) 1098.3 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 1064.4 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 QCISD/3-21G
ABC
1.64474 0.32695 0.27273

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.661
F2 0.000 1.165 -0.294
F3 0.000 -1.165 -0.294

Atom - Atom Distances (Å)
  O1 F2 F3
O11.50581.5058
F21.50582.3298
F31.50582.3298

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 101.354
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability