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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

MP2/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 0.7894   0.7894 0.0000 0.0000
O2 0.0000 0.0000 1.9919   1.9919 0.0000 0.0000
O3 0.0000 1.1192 -0.0218   -0.0218 1.1192 0.0000
O4 0.0000 -1.1192 -0.0218   -0.0218 -1.1192 0.0000
C5 0.0000 0.6741 -1.3393   -1.3393 0.6741 0.0000
C6 0.0000 -0.6741 -1.3393   -1.3393 -0.6741 0.0000
H7 0.0000 1.4204 -2.1256   -2.1256 1.4204 0.0000
H8 0.0000 -1.4204 -2.1256   -2.1256 -1.4204 0.0000
Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C1 1.2025 1.3822 1.3822 2.2329 2.2329 3.2427 3.2427
O2 1.2025 2.3038 2.3038 3.3987 3.3987 4.3556 4.3556
O3 1.3822 2.3038 2.2383 1.3907 2.2252 2.1253 3.2978
O4 1.3822 2.3038 2.2383 2.2252 1.3907 3.2978 2.1253
C5 2.2329 3.3987 1.3907 2.2252 1.3482 1.0841 2.2372
C6 2.2329 3.3987 2.2252 1.3907 1.3482 2.2372 1.0841
H7 3.2427 4.3556 2.1253 3.2978 1.0841 2.2372 2.8408
H8 3.2427 4.3556 3.2978 2.1253 2.2372 1.0841 2.8408
Maximum atom distance is 4.3556Å 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 107.272 C1 O4 C6 107.272
O2 C1 O3 125.936 O2 C1 O4 125.936
O3 C1 O4 108.127 O3 C5 C6 108.664
O4 C6 C5 108.664
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O3 C5 H7 117.833 O4 C6 H8 117.833
C5 C6 H8 133.503 C6 C5 H7 133.503

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