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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/aug-cc-pVDZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.7858   0.7858 0.0000 0.0000
O2 0.0000 0.0000 1.9807   1.9807 0.0000 0.0000
O3 0.0000 1.1148 -0.0167   -0.0167 1.1148 0.0000
O4 0.0000 -1.1148 -0.0167   -0.0167 -1.1148 0.0000
C5 0.0000 0.6708 -1.3375   -1.3375 0.6708 0.0000
C6 0.0000 -0.6708 -1.3375   -1.3375 -0.6708 0.0000
H7 0.0000 1.4190 -2.1217   -2.1217 1.4190 0.0000
H8 0.0000 -1.4190 -2.1217   -2.1217 -1.4190 0.0000
Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C1 1.1950 1.3736 1.3736 2.2267 2.2267 3.2352 3.2352
O2 1.1950 2.2874 2.2874 3.3853 3.3853 4.3409 4.3409
O3 1.3736 2.2874 2.2296 1.3934 2.2210 2.1268 3.2941
O4 1.3736 2.2874 2.2296 2.2210 1.3934 3.2941 2.1268
C5 2.2267 3.3853 1.3934 2.2210 1.3416 1.0838 2.2321
C6 2.2267 3.3853 2.2210 1.3934 1.3416 2.2321 1.0838
H7 3.2352 4.3409 2.1268 3.2941 1.0838 2.2321 2.8380
H8 3.2352 4.3409 3.2941 2.1268 2.2321 1.0838 2.8380
Maximum atom distance is 4.3409Å 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 107.168 C1 O4 C6 107.168
O2 C1 O3 125.747 O2 C1 O4 125.747
O3 C1 O4 108.505 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 117.766 O4 C6 H8 117.766
C5 C6 H8 133.654 C6 C5 H7 133.654

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