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Geometry for C2H4CO3 (Ethylene carbonate) 1A C2

1910171554
InChI=1S/C3H4O3/c4-3-5-1-2-6-3/h1-2H2 INChIKey=KMTRUDSVKNLOMY-UHFFFAOYSA-N

mPW1PW91/6-31G**


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.8575   0.8542 0.0746 0.0000
O2 0.0000 0.0000 2.0420   2.0342 0.1777 0.0000
O3 0.0000 1.1262 0.0475   -0.0507 1.1260 0.0000
O4 0.0000 -1.1262 0.0475   0.1453 -1.1178 0.0000
C5 0.1872 0.7437 -1.2728   -1.3327 0.6301 0.1872
C6 -0.1872 -0.7437 -1.2728   -1.2032 -0.8517 -0.1872
H7 -0.4515 1.3440 -1.9226   -2.0323 1.1716 -0.4515
H8 1.2330 0.9017 -1.5605   -1.6331 0.7625 1.2330
H9 0.4515 -1.3440 -1.9226   -1.7983 -1.5062 0.4515
H10 -1.2330 -0.9017 -1.5605   -1.4761 -1.0341 -1.2330
Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8 H9 H10
C1 1.1845 1.3872 1.3872 2.2641 2.2641 3.1207 2.8601 3.1207 2.8601
O2 1.1845 2.2905 2.2905 3.4023 3.4023 4.2104 3.9130 4.2104 3.9130
O3 1.3872 2.2905 2.2524 1.3872 2.2967 2.0328 2.0387 3.1916 2.8668
O4 1.3872 2.2905 2.2524 2.2967 1.3872 3.1916 2.8668 2.0328 2.0387
C5 2.2641 3.4023 1.3872 2.2967 1.5338 1.0911 1.0961 2.2024 2.1925
C6 2.2641 3.4023 2.2967 1.3872 1.5338 2.2024 2.1925 1.0911 1.0961
H7 3.1207 4.2104 2.0328 3.1916 1.0911 2.2024 1.7788 2.8356 2.4052
H8 2.8601 3.9130 2.0387 2.8668 1.0961 2.1925 1.7788 2.4052 3.0551
H9 3.1207 4.2104 3.1916 2.0328 2.2024 1.0911 2.8356 2.4052 1.7788
H10 2.8601 3.9130 2.8668 2.0387 2.1925 1.0961 2.4052 3.0551 1.7788
Maximum atom distance is 4.2104Å between atoms O2 and H7.
picture of Ethylene carbonate
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O3 C5 109.384 C1 O4 C6 109.384
O2 C1 O3 125.726 O2 C1 O4 125.726
O3 C1 O4 108.548 O3 C5 C6 103.557
O4 C6 C5 103.557
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O3 C5 H7 109.641 O3 C5 H8 109.808
O4 C6 H9 109.641 O4 C6 H10 109.808
C5 C6 H9 112.991 C5 C6 H10 111.881
C6 C5 H7 112.991 C6 C5 H8 111.881
H7 C5 H8 108.837 H9 C6 H10 108.837

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