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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

CCSD/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 0.7786   0.7786 0.0000 0.0000
O2 0.0000 0.0000 1.9610   1.9610 0.0000 0.0000
O3 0.0000 1.1015 -0.0170   -0.0170 1.1015 0.0000
O4 0.0000 -1.1015 -0.0170   -0.0170 -1.1015 0.0000
C5 0.0000 0.6632 -1.3240   -1.3240 0.6632 0.0000
C6 0.0000 -0.6632 -1.3240   -1.3240 -0.6632 0.0000
H7 0.0000 1.4039 -2.1002   -2.1002 1.4039 0.0000
H8 0.0000 -1.4039 -2.1002   -2.1002 -1.4039 0.0000
Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C1 1.1824 1.3587 1.3587 2.2047 2.2047 3.2028 3.2028
O2 1.1824 2.2640 2.2640 3.3513 3.3513 4.2970 4.2970
O3 1.3587 2.2640 2.2029 1.3786 2.1960 2.1050 3.2583
O4 1.3587 2.2640 2.2029 2.1960 1.3786 3.2583 2.1050
C5 2.2047 3.3513 1.3786 2.1960 1.3263 1.0729 2.2079
C6 2.2047 3.3513 2.1960 1.3786 1.3263 2.2079 1.0729
H7 3.2028 4.2970 2.1050 3.2583 1.0729 2.2079 2.8077
H8 3.2028 4.2970 3.2583 2.1050 2.2079 1.0729 2.8077
Maximum atom distance is 4.2970Å 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 107.301 C1 O4 C6 107.301
O2 C1 O3 125.840 O2 C1 O4 125.840
O3 C1 O4 108.320 O3 C5 C6 108.539
O4 C6 C5 108.539
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O3 C5 H7 117.802 O4 C6 H8 117.802
C5 C6 H8 133.659 C6 C5 H7 133.659

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