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Geometry for CHOOCHO (diformyl ether) 1A1 C2V

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

B2PLYP/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 0.3874   0.3874 0.0000 0.0000
C2 0.0000 1.1824 -0.3234   -0.3234 0.0000 1.1824
C3 0.0000 -1.1824 -0.3234   -0.3234 0.0000 -1.1824
O4 0.0000 2.2453 0.2256   0.2256 0.0000 2.2453
O5 0.0000 -2.2453 0.2256   0.2256 0.0000 -2.2453
H6 0.0000 1.0368 -1.4141   -1.4141 0.0000 1.0368
H7 0.0000 -1.0368 -1.4141   -1.4141 0.0000 -1.0368
Atom - Atom Distances (Å)
  O1 C2 C3 O4 O5 H6 H7
O1 1.3796 1.3796 2.2511 2.2511 2.0785 2.0785
C2 1.3796 2.3648 1.1963 3.4714 1.1004 2.4727
C3 1.3796 2.3648 3.4714 1.1963 2.4727 1.1004
O4 2.2511 1.1963 3.4714 4.4906 2.0370 3.6689
O5 2.2511 3.4714 1.1963 4.4906 3.6689 2.0370
H6 2.0785 1.1004 2.4727 2.0370 3.6689 2.0736
H7 2.0785 2.4727 1.1004 3.6689 2.0370 2.0736
Maximum atom distance is 4.4906Å 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 121.670 O1 C3 O5 121.670
C2 O1 C3 117.977
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H6 113.410 O4 C2 H6 124.920

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