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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

PBEPBE/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 0.7912   0.7912 0.0000 0.0000
O2 0.0000 0.0000 1.9923   1.9923 0.0000 0.0000
O3 0.0000 1.1231 -0.0251   -0.0251 1.1231 0.0000
O4 0.0000 -1.1231 -0.0251   -0.0251 -1.1231 0.0000
C5 0.0000 0.6726 -1.3361   -1.3361 0.6726 0.0000
C6 0.0000 -0.6726 -1.3361   -1.3361 -0.6726 0.0000
H7 0.0000 1.4264 -2.1256   -2.1256 1.4264 0.0000
H8 0.0000 -1.4264 -2.1256   -2.1256 -1.4264 0.0000
Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C1 1.2010 1.3884 1.3884 2.2311 2.2311 3.2469 3.2469
O2 1.2010 2.3089 2.3089 3.3956 3.3956 4.3579 4.3579
O3 1.3884 2.3089 2.2462 1.3862 2.2233 2.1223 3.3034
O4 1.3884 2.3089 2.2462 2.2233 1.3862 3.3034 2.1223
C5 2.2311 3.3956 1.3862 2.2233 1.3451 1.0917 2.2426
C6 2.2311 3.3956 2.2233 1.3862 1.3451 2.2426 1.0917
H7 3.2469 4.3579 2.1223 3.3034 1.0917 2.2426 2.8529
H8 3.2469 4.3579 3.3034 2.1223 2.2426 1.0917 2.8529
Maximum atom distance is 4.3579Å 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 107.045 C1 O4 C6 107.045
O2 C1 O3 126.011 O2 C1 O4 126.011
O3 C1 O4 107.978 O3 C5 C6 108.967
O4 C6 C5 108.967
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O3 C5 H7 117.358 O4 C6 H8 117.358
C5 C6 H8 133.675 C6 C5 H7 133.675

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