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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

HF/6-31G(2df,p)


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.7708   0.7708 0.0000 0.0000
O2 0.0000 0.0000 1.9365   1.9365 0.0000 0.0000
O3 0.0000 1.0832 -0.0129   -0.0129 1.0832 0.0000
O4 0.0000 -1.0832 -0.0129   -0.0129 -1.0832 0.0000
C5 0.0000 0.6536 -1.3122   -1.3122 0.6536 0.0000
C6 0.0000 -0.6536 -1.3122   -1.3122 -0.6536 0.0000
H7 0.0000 1.3905 -2.0815   -2.0815 1.3905 0.0000
H8 0.0000 -1.3905 -2.0815   -2.0815 -1.3905 0.0000
Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C1 1.1657 1.3369 1.3369 2.1831 2.1831 3.1731 3.1731
O2 1.1657 2.2301 2.2301 3.3138 3.3138 4.2518 4.2518
O3 1.3369 2.2301 2.1663 1.3684 2.1690 2.0913 3.2246
O4 1.3369 2.2301 2.1663 2.1690 1.3684 3.2246 2.0913
C5 2.1831 3.3138 1.3684 2.1690 1.3072 1.0653 2.1841
C6 2.1831 3.3138 2.1690 1.3684 1.3072 2.1841 1.0653
H7 3.1731 4.2518 2.0913 3.2246 1.0653 2.1841 2.7810
H8 3.1731 4.2518 3.2246 2.0913 2.1841 1.0653 2.7810
Maximum atom distance is 4.2518Å 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 107.593 C1 O4 C6 107.593
O2 C1 O3 125.887 O2 C1 O4 125.887
O3 C1 O4 108.227 O3 C5 C6 108.294
O4 C6 C5 108.294
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O3 C5 H7 117.938 O4 C6 H8 117.938
C5 C6 H8 133.769 C6 C5 H7 133.769

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