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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=FULL/cc-pVTZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.7767   0.7767 0.0000 0.0000
O2 0.0000 0.0000 1.9571   1.9571 0.0000 0.0000
O3 0.0000 1.1010 -0.0170   -0.0170 1.1010 0.0000
O4 0.0000 -1.1010 -0.0170   -0.0170 -1.1010 0.0000
C5 0.0000 0.6609 -1.3211   -1.3211 0.6609 0.0000
C6 0.0000 -0.6609 -1.3211   -1.3211 -0.6609 0.0000
H7 0.0000 1.3938 -2.0958   -2.0958 1.3938 0.0000
H8 0.0000 -1.3938 -2.0958   -2.0958 -1.3938 0.0000
Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C1 1.1804 1.3572 1.3572 2.1994 2.1994 3.1928 3.1928
O2 1.1804 2.2604 2.2604 3.3442 3.3442 4.2859 4.2859
O3 1.3572 2.2604 2.2020 1.3763 2.1920 2.0993 3.2474
O4 1.3572 2.2604 2.2020 2.1920 1.3763 3.2474 2.0993
C5 2.1994 3.3442 1.3763 2.1920 1.3218 1.0665 2.1959
C6 2.1994 3.3442 2.1920 1.3763 1.3218 2.1959 1.0665
H7 3.1928 4.2859 2.0993 3.2474 1.0665 2.1959 2.7876
H8 3.1928 4.2859 3.2474 2.0993 2.1959 1.0665 2.7876
Maximum atom distance is 4.2859Å 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 107.139 C1 O4 C6 107.139
O2 C1 O3 125.788 O2 C1 O4 125.788
O3 C1 O4 108.424 O3 C5 C6 108.649
O4 C6 C5 108.649
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O3 C5 H7 117.941 O4 C6 H8 117.941
C5 C6 H8 133.411 C6 C5 H7 133.411

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