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Geometry for CHOOCHO (diformyl ether) 1A1 C2V

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

B3PW91/6-31G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 0.3842   0.0000 0.3842 0.0000
C2 0.0000 1.1776 -0.3218   1.1776 -0.3218 0.0000
C3 0.0000 -1.1776 -0.3218   -1.1776 -0.3218 0.0000
O4 0.0000 2.2355 0.2263   2.2355 0.2263 0.0000
O5 0.0000 -2.2355 0.2263   -2.2355 0.2263 0.0000
H6 0.0000 1.0316 -1.4162   1.0316 -1.4162 0.0000
H7 0.0000 -1.0316 -1.4162   -1.0316 -1.4162 0.0000
Atom - Atom Distances (Å)
  O1 C2 C3 O4 O5 H6 H7
O1 1.3731 1.3731 2.2411 2.2411 2.0751 2.0751
C2 1.3731 2.3552 1.1914 3.4568 1.1041 2.4654
C3 1.3731 2.3552 3.4568 1.1914 2.4654 1.1041
O4 2.2411 1.1914 3.4568 4.4710 2.0365 3.6567
O5 2.2411 3.4568 1.1914 4.4710 3.6567 2.0365
H6 2.0751 1.1041 2.4654 2.0365 3.6567 2.0632
H7 2.0751 2.4654 1.1041 3.6567 2.0365 2.0632
Maximum atom distance is 4.4710Å 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 121.667 O1 C3 O5 121.667
C2 O1 C3 118.110
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H6 113.344 O4 C2 H6 124.989

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