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Geometry for CHOOCHO (diformyl ether) 1A1 C2V

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

wB97X-D/SDD


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 0.3698   0.3698 0.0000 0.0000
C2 0.0000 1.2107 -0.3340   -0.3340 0.0000 1.2107
C3 0.0000 -1.2107 -0.3340   -0.3340 0.0000 -1.2107
O4 0.0000 2.2773 0.2441   0.2441 0.0000 2.2773
O5 0.0000 -2.2773 0.2441   0.2441 0.0000 -2.2773
H6 0.0000 1.0890 -1.4277   -1.4277 0.0000 1.0890
H7 0.0000 -1.0890 -1.4277   -1.4277 0.0000 -1.0890
Atom - Atom Distances (Å)
  O1 C2 C3 O4 O5 H6 H7
O1 1.4004 1.4004 2.2808 2.2808 2.1017 2.1017
C2 1.4004 2.4213 1.2133 3.5356 1.1005 2.5465
C3 1.4004 2.4213 3.5356 1.2133 2.5465 1.1005
O4 2.2808 1.2133 3.5356 4.5547 2.0511 3.7586
O5 2.2808 3.5356 1.2133 4.5547 3.7586 2.0511
H6 2.1017 1.1005 2.5465 2.0511 3.7586 2.1781
H7 2.1017 2.5465 1.1005 3.7586 2.0511 2.1781
Maximum atom distance is 4.5547Å 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 121.374 O1 C3 O5 121.374
C2 O1 C3 119.659
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H6 113.825 O4 C2 H6 124.800

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