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Geometry for CHOOCHO (diformyl ether) 1A1 C2V

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

CCSD=FULL/6-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 0.3859   0.0000 0.3859 0.0000
C2 0.0000 1.1791 -0.3236   1.1791 -0.3236 0.0000
C3 0.0000 -1.1791 -0.3236   -1.1791 -0.3236 0.0000
O4 0.0000 2.2404 0.2269   2.2404 0.2269 0.0000
O5 0.0000 -2.2404 0.2269   -2.2404 0.2269 0.0000
H6 0.0000 1.0432 -1.4170   1.0432 -1.4170 0.0000
H7 0.0000 -1.0432 -1.4170   -1.0432 -1.4170 0.0000
Atom - Atom Distances (Å)
  O1 C2 C3 O4 O5 H6 H7
O1 1.3761 1.3761 2.2460 2.2460 2.0829 2.0829
C2 1.3761 2.3581 1.1956 3.4635 1.1018 2.4767
C3 1.3761 2.3581 3.4635 1.1956 2.4767 1.1018
O4 2.2460 1.1956 3.4635 4.4808 2.0336 3.6721
O5 2.2460 3.4635 1.1956 4.4808 3.6721 2.0336
H6 2.0829 1.1018 2.4767 2.0336 3.6721 2.0864
H7 2.0829 2.4767 1.1018 3.6721 2.0336 2.0864
Maximum atom distance is 4.4808Å 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 121.547 O1 C3 O5 121.547
C2 O1 C3 117.925
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H6 113.954 O4 C2 H6 124.499

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