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 CHOOCHO (diformyl ether) 1A1 C2V

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

MP2/6-311G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 0.4035   0.0000 0.4035 0.0000
C2 0.0000 1.1740 -0.3189   1.1740 -0.3189 0.0000
C3 0.0000 -1.1740 -0.3189   -1.1740 -0.3189 0.0000
O4 0.0000 2.2410 0.2134   2.2410 0.2134 0.0000
O5 0.0000 -2.2410 0.2134   -2.2410 0.2134 0.0000
H6 0.0000 1.0082 -1.4077   1.0082 -1.4077 0.0000
H7 0.0000 -1.0082 -1.4077   -1.0082 -1.4077 0.0000
Atom - Atom Distances (Å)
  O1 C2 C3 O4 O5 H6 H7
O1 1.3785 1.3785 2.2490 2.2490 2.0729 2.0729
C2 1.3785 2.3480 1.1924 3.4562 1.1013 2.4388
C3 1.3785 2.3480 3.4562 1.1924 2.4388 1.1013
O4 2.2490 1.1924 3.4562 4.4820 2.0366 3.6312
O5 2.2490 3.4562 1.1924 4.4820 3.6312 2.0366
H6 2.0729 1.1013 2.4388 2.0366 3.6312 2.0165
H7 2.0729 2.4388 1.1013 3.6312 2.0366 2.0165
Maximum atom distance is 4.4820Å 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 121.879 O1 C3 O5 121.879
C2 O1 C3 116.789
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H6 112.948 O4 C2 H6 125.173

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