return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for CF2O (Carbonic difluoride) 1A1 C2V

1910171554
InChI=1S/CF2O/c2-1(3)4 INChIKey=IYRWEQXVUNLMAY-UHFFFAOYSA-N

B3LYP/STO-3G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 1.3892   1.3892 0.0000 0.0000
C2 0.0000 0.0000 0.1428   0.1428 0.0000 0.0000
F3 0.0000 1.1206 -0.6650   -0.6650 1.1206 0.0000
F4 0.0000 -1.1206 -0.6650   -0.6650 -1.1206 0.0000
Atom - Atom Distances (Å)
  O1 C2 F3 F4
O1 1.2464 2.3399 2.3399
C2 1.2464 1.3814 1.3814
F3 2.3399 1.3814 2.2411
F4 2.3399 1.3814 2.2411
Maximum atom distance is 2.3399Å between atoms O1 and F3.
picture of Carbonic difluoride
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 F3 125.786 O1 C2 F4 125.786
F3 C2 F4 108.429

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.