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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

B3LYP/6-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.7878   0.7878 0.0000 0.0000
O2 0.0000 0.0000 1.9811   1.9811 0.0000 0.0000
O3 0.0000 1.1102 -0.0226   -0.0226 1.1102 0.0000
O4 0.0000 -1.1102 -0.0226   -0.0226 -1.1102 0.0000
C5 0.0000 0.6658 -1.3330   -1.3330 0.6658 0.0000
C6 0.0000 -0.6658 -1.3330   -1.3330 -0.6658 0.0000
H7 0.0000 1.4135 -2.1088   -2.1088 1.4135 0.0000
H8 0.0000 -1.4135 -2.1088   -2.1088 -1.4135 0.0000
Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C1 1.1932 1.3745 1.3745 2.2229 2.2229 3.2232 3.2232
O2 1.1932 2.2906 2.2906 3.3803 3.3803 4.3273 4.3273
O3 1.3745 2.2906 2.2203 1.3837 2.2071 2.1082 3.2743
O4 1.3745 2.2906 2.2203 2.2071 1.3837 3.2743 2.1082
C5 2.2229 3.3803 1.3837 2.2071 1.3316 1.0774 2.2193
C6 2.2229 3.3803 2.2071 1.3837 1.3316 2.2193 1.0774
H7 3.2232 4.3273 2.1082 3.2743 1.0774 2.2193 2.8270
H8 3.2232 4.3273 3.2743 2.1082 2.2193 1.0774 2.8270
Maximum atom distance is 4.3273Å 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 107.400 C1 O4 C6 107.400
O2 C1 O3 126.130 O2 C1 O4 126.130
O3 C1 O4 107.740 O3 C5 C6 108.731
O4 C6 C5 108.731
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O3 C5 H7 117.328 O4 C6 H8 117.328
C5 C6 H8 133.942 C6 C5 H7 133.942

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