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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

M06-2X/6-311G**


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.8594   0.8594 0.0000 0.0000
O2 0.0000 0.0000 2.0339   2.0339 0.0000 0.0000
O3 0.0000 1.1245 0.0467   0.0467 1.1204 -0.0961
O4 0.0000 -1.1245 0.0467   0.0467 -1.1204 0.0961
C5 0.2032 0.7400 -1.2708   -1.2708 0.7546 0.1393
C6 -0.2032 -0.7400 -1.2708   -1.2708 -0.7546 -0.1393
H7 -0.4122 1.3515 -1.9285   -1.9285 1.3113 -0.5261
H8 1.2574 0.8686 -1.5339   -1.5339 0.9729 1.1786
H9 0.4122 -1.3515 -1.9285   -1.9285 -1.3113 0.5261
H10 -1.2574 -0.8686 -1.5339   -1.5339 -0.9729 -1.1786
Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8 H9 H10
C1 1.1745 1.3875 1.3875 2.2642 2.2642 3.1255 2.8396 3.1255 2.8396
O2 1.1745 2.2833 2.2833 3.3926 3.3926 4.2068 3.8813 4.2068 3.8813
O3 1.3875 2.2833 2.2491 1.3875 2.2921 2.0305 2.0359 3.1941 2.8376
O4 1.3875 2.2833 2.2491 2.2921 1.3875 3.1941 2.8376 2.0305 2.0359
C5 2.2642 3.3926 1.3875 2.2921 1.5347 1.0887 1.0941 2.2023 2.1886
C6 2.2642 3.3926 2.2921 1.3875 1.5347 2.2023 2.1886 1.0887 1.0941
H7 3.1255 4.2068 2.0305 3.1941 1.0887 2.2023 1.7822 2.8258 2.4081
H8 2.8396 3.8813 2.0359 2.8376 1.0941 2.1886 1.7822 2.4081 3.0565
H9 3.1255 4.2068 3.1941 2.0305 2.2023 1.0887 2.8258 2.4081 1.7822
H10 2.8396 3.8813 2.8376 2.0359 2.1886 1.0941 2.4081 3.0565 1.7822
Maximum atom distance is 4.2068Å 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 109.363 C1 O4 C6 109.363
O2 C1 O3 125.855 O2 C1 O4 125.855
O3 C1 O4 108.289 O3 C5 C6 103.208
O4 C6 C5 103.208
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O3 C5 H7 109.584 O3 C5 H8 109.688
O4 C6 H9 109.584 O4 C6 H10 109.688
C5 C6 H9 113.073 C5 C6 H10 111.629
C6 C5 H7 113.073 C6 C5 H8 111.629
H7 C5 H8 109.470 H9 C6 H10 109.470

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