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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/Def2TZVPP


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.7712   0.7712 0.0000 0.0000
O2 0.0000 0.0000 1.9362   1.9362 0.0000 0.0000
O3 0.0000 1.0812 -0.0130   -0.0130 1.0812 0.0000
O4 0.0000 -1.0812 -0.0130   -0.0130 -1.0812 0.0000
C5 0.0000 0.6531 -1.3120   -1.3120 0.6531 0.0000
C6 0.0000 -0.6531 -1.3120   -1.3120 -0.6531 0.0000
H7 0.0000 1.3863 -2.0825   -2.0825 1.3863 0.0000
H8 0.0000 -1.3863 -2.0825   -2.0825 -1.3863 0.0000
Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C1 1.1649 1.3357 1.3357 2.1832 2.1832 3.1727 3.1727
O2 1.1649 2.2290 2.2290 3.3131 3.3131 4.2511 4.2511
O3 1.3357 2.2290 2.1624 1.3677 2.1668 2.0919 3.2205
O4 1.3357 2.2290 2.1624 2.1668 1.3677 3.2205 2.0919
C5 2.1832 3.3131 1.3677 2.1668 1.3062 1.0637 2.1801
C6 2.1832 3.3131 2.1668 1.3677 1.3062 2.1801 1.0637
H7 3.1727 4.2511 2.0919 3.2205 1.0637 2.1801 2.7726
H8 3.1727 4.2511 3.2205 2.0919 2.1801 1.0637 2.7726
Maximum atom distance is 4.2511Å 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 107.713 C1 O4 C6 107.713
O2 C1 O3 125.955 O2 C1 O4 125.955
O3 C1 O4 108.089 O3 C5 C6 108.242
O4 C6 C5 108.242
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O3 C5 H7 118.180 O4 C6 H8 118.180
C5 C6 H8 133.578 C6 C5 H7 133.578

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