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Geometry for CHOOCHO (diformyl ether) 1A1 C2V

1910171554
InChI=1S/C2H2O3/c3-1-5-2-4/h1-2H INChIKey=

HF/6-31G(2df,p)


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 0.3603   0.0000 0.3603 0.0000
C2 0.0000 1.1630 -0.3144   1.1630 -0.3144 0.0000
C3 0.0000 -1.1630 -0.3144   -1.1630 -0.3144 0.0000
O4 0.0000 2.1921 0.2303   2.1921 0.2303 0.0000
O5 0.0000 -2.1921 0.2303   -2.1921 0.2303 0.0000
H6 0.0000 1.0418 -1.3975   1.0418 -1.3975 0.0000
H7 0.0000 -1.0418 -1.3975   -1.0418 -1.3975 0.0000
Atom - Atom Distances (Å)
  O1 C2 C3 O4 O5 H6 H7
O1 1.3446 1.3446 2.1960 2.1960 2.0433 2.0433
C2 1.3446 2.3261 1.1644 3.3991 1.0899 2.4565
C3 1.3446 2.3261 3.3991 1.1644 2.4565 1.0899
O4 2.1960 1.1644 3.3991 4.3843 1.9932 3.6205
O5 2.1960 3.3991 1.1644 4.3843 3.6205 1.9932
H6 2.0433 1.0899 2.4565 1.9932 3.6205 2.0836
H7 2.0433 2.4565 1.0899 3.6205 1.9932 2.0836
Maximum atom distance is 4.3843Å between atoms O4 and O5.
picture of diformyl ether
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 O4 121.990 O1 C3 O5 121.990
C2 O1 C3 119.763
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H6 113.732 O4 C2 H6 124.278

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