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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

MP2/CEP-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 0.8643   0.8616 0.0676 0.0000
O2 0.0000 0.0000 2.0727   2.0663 0.1622 0.0000
O3 0.0000 1.1497 0.0434   -0.0467 1.1496 0.0000
O4 0.0000 -1.1497 0.0434   0.1333 -1.1428 0.0000
C5 0.2238 0.7409 -1.2901   -1.3442 0.6377 0.2238
C6 -0.2238 -0.7409 -1.2901   -1.2282 -0.8396 -0.2238
H7 -0.3768 1.3742 -1.9604   -2.0619 1.2165 -0.3768
H8 1.2974 0.8446 -1.5299   -1.5913 0.7222 1.2974
H9 0.3768 -1.3742 -1.9604   -1.8468 -1.5234 0.3768
H10 -1.2974 -0.8446 -1.5299   -1.4591 -0.9617 -1.2974
Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8 H9 H10
C1 1.2084 1.4127 1.4127 2.2892 2.2892 3.1637 2.8511 3.1637 2.8511
O2 1.2084 2.3323 2.3323 3.4507 3.4507 4.2774 3.9211 4.2774 3.9211
O3 1.4127 2.3323 2.2994 1.4127 2.3244 2.0513 2.0620 3.2446 2.8523
O4 1.4127 2.3323 2.2994 2.3244 1.4127 3.2446 2.8523 2.0513 2.0620
C5 2.2892 3.4507 1.4127 2.3244 1.5480 1.1005 1.1049 2.2240 2.2103
C6 2.2892 3.4507 2.3244 1.4127 1.5480 2.2240 2.2103 1.1005 1.1049
H7 3.1637 4.2774 2.0513 3.2446 1.1005 2.2240 1.8079 2.8497 2.4404
H8 2.8511 3.9211 2.0620 2.8523 1.1049 2.2103 1.8079 2.4404 3.0961
H9 3.1637 4.2774 3.2446 2.0513 2.2240 1.1005 2.8497 2.4404 1.8079
H10 2.8511 3.9211 2.8523 2.0620 2.2103 1.1049 2.4404 3.0961 1.8079
Maximum atom distance is 4.2774Å 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 108.240 C1 O4 C6 108.240
O2 C1 O3 125.525 O2 C1 O4 125.525
O3 C1 O4 108.950 O3 C5 C6 103.367
O4 C6 C5 103.367
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O3 C5 H7 108.782 O3 C5 H8 109.370
O4 C6 H9 108.782 O4 C6 H10 109.370
C5 C6 H9 113.142 C5 C6 H10 111.766
C6 C5 H7 113.142 C6 C5 H8 111.766
H7 C5 H8 110.130 H9 C6 H10 110.130

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