return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for F2O (Difluorine monoxide)

using model chemistry: CCSD=FULL/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-274.178699
Energy at 298.15K-274.179557
HF Energy-273.465128
Nuclear repulsion energy74.568002
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 CCSD=FULL/6-31G(2df,p)
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 1007 948 7.06      
2 A1 495 466 0.64      
3 B2 951 896 47.51      

Unscaled Zero Point Vibrational Energy (zpe) 1226.5 cm-1
Scaled (by 0.9416) Zero Point Vibrational Energy (zpe) 1154.9 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 CCSD=FULL/6-31G(2df,p)
ABC
1.99756 0.37575 0.31626

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.588
F2 0.000 1.086 -0.261
F3 0.000 -1.086 -0.261

Atom - Atom Distances (Å)
  O1 F2 F3
O11.37901.3790
F21.37902.1725
F31.37902.1725

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 103.951
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability