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Geometry for CHOOCHO (diformyl ether) 1A1 C2V

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

B3PW91/6-311G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 0.3881   0.0000 0.3881 0.0000
C2 0.0000 1.1765 -0.3193   1.1765 -0.3193 0.0000
C3 0.0000 -1.1765 -0.3193   -1.1765 -0.3193 0.0000
O4 0.0000 2.2296 0.2219   2.2296 0.2219 0.0000
O5 0.0000 -2.2296 0.2219   -2.2296 0.2219 0.0000
H6 0.0000 1.0245 -1.4122   1.0245 -1.4122 0.0000
H7 0.0000 -1.0245 -1.4122   -1.0245 -1.4122 0.0000
Atom - Atom Distances (Å)
  O1 C2 C3 O4 O5 H6 H7
O1 1.3727 1.3727 2.2357 2.2357 2.0714 2.0714
C2 1.3727 2.3530 1.1840 3.4488 1.1035 2.4575
C3 1.3727 2.3530 3.4488 1.1840 2.4575 1.1035
O4 2.2357 1.1840 3.4488 4.4591 2.0304 3.6414
O5 2.2357 3.4488 1.1840 4.4591 3.6414 2.0304
H6 2.0714 1.1035 2.4575 2.0304 3.6414 2.0491
H7 2.0714 2.4575 1.1035 3.6414 2.0304 2.0491
Maximum atom distance is 4.4591Å 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 121.785 O1 C3 O5 121.785
C2 O1 C3 117.970
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H6 113.101 O4 C2 H6 125.113

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