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Geometry for C3H2O3 (vinylene carbonate) 1A1 C2V

1910171554
InChI=1S/C3H2O3/c4-3-5-1-2-6-3/h1-2H INChIKey=VAYTZRYEBVHVLE-UHFFFAOYSA-N

PBE1PBE/6-311+G(3df,2p)


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.7794   0.7794 0.0000 0.0000
O2 0.0000 0.0000 1.9618   1.9618 0.0000 0.0000
O3 0.0000 1.0985 -0.0209   -0.0209 1.0985 0.0000
O4 0.0000 -1.0985 -0.0209   -0.0209 -1.0985 0.0000
C5 0.0000 0.6618 -1.3200   -1.3200 0.6618 0.0000
C6 0.0000 -0.6618 -1.3200   -1.3200 -0.6618 0.0000
H7 0.0000 1.4022 -2.0987   -2.0987 1.4022 0.0000
H8 0.0000 -1.4022 -2.0987   -2.0987 -1.4022 0.0000
Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C1 1.1824 1.3591 1.3591 2.2012 2.2012 3.2015 3.2015
O2 1.1824 2.2666 2.2666 3.3479 3.3479 4.2958 4.2958
O3 1.3591 2.2666 2.1969 1.3705 2.1877 2.0999 3.2513
O4 1.3591 2.2666 2.1969 2.1877 1.3705 3.2513 2.0999
C5 2.2012 3.3479 1.3705 2.1877 1.3236 1.0745 2.2060
C6 2.2012 3.3479 2.1877 1.3705 1.3236 2.2060 1.0745
H7 3.2015 4.2958 2.0999 3.2513 1.0745 2.2060 2.8044
H8 3.2015 4.2958 3.2513 2.0999 2.2060 1.0745 2.8044
Maximum atom distance is 4.2958Å between atoms O2 and H7.
picture of vinylene carbonate
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O3 C5 107.495 C1 O4 C6 107.495
O2 C1 O3 126.075 O2 C1 O4 126.075
O3 C1 O4 107.851 O3 C5 C6 108.579
O4 C6 C5 108.579
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O3 C5 H7 117.866 O4 C6 H8 117.866
C5 C6 H8 133.555 C6 C5 H7 133.555

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