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=

HSEh1PBE/6-31+G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 0.3816   0.0000 0.3816 0.0000
C2 0.0000 1.1748 -0.3218   1.1748 -0.3218 0.0000
C3 0.0000 -1.1748 -0.3218   -1.1748 -0.3218 0.0000
O4 0.0000 2.2309 0.2276   2.2309 0.2276 0.0000
O5 0.0000 -2.2309 0.2276   -2.2309 0.2276 0.0000
H6 0.0000 1.0349 -1.4158   1.0349 -1.4158 0.0000
H7 0.0000 -1.0349 -1.4158   -1.0349 -1.4158 0.0000
Atom - Atom Distances (Å)
  O1 C2 C3 O4 O5 H6 H7
O1 1.3693 1.3693 2.2362 2.2362 2.0740 2.0740
C2 1.3693 2.3496 1.1905 3.4497 1.1029 2.4656
C3 1.3693 2.3496 3.4497 1.1905 2.4656 1.1029
O4 2.2362 1.1905 3.4497 4.4618 2.0326 3.6560
O5 2.2362 3.4497 1.1905 4.4618 3.6560 2.0326
H6 2.0740 1.1029 2.4656 2.0326 3.6560 2.0697
H7 2.0740 2.4656 1.1029 3.6560 2.0326 2.0697
Maximum atom distance is 4.4618Å 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 121.606 O1 C3 O5 121.606
C2 O1 C3 118.179
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H6 113.622 O4 C2 H6 124.772

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