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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

PBEPBE/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 0.8660   0.8660 0.0000 0.0000
O2 0.0000 0.0000 2.0646   2.0646 0.0000 0.0000
O3 0.0000 1.1435 0.0472   0.0472 1.1396 -0.0942
O4 0.0000 -1.1435 0.0472   0.0472 -1.1396 0.0942
C5 0.1997 0.7447 -1.2866   -1.2866 0.7586 0.1377
C6 -0.1997 -0.7447 -1.2866   -1.2866 -0.7586 -0.1377
H7 -0.4273 1.3591 -1.9512   -1.9512 1.3193 -0.5378
H8 1.2616 0.8869 -1.5636   -1.5636 0.9879 1.1842
H9 0.4273 -1.3591 -1.9512   -1.9512 -1.3193 0.5378
H10 -1.2616 -0.8869 -1.5636   -1.5636 -0.9879 -1.1842
Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8 H9 H10
C1 1.1986 1.4064 1.4064 2.2865 2.2865 3.1569 2.8777 3.1569 2.8777
O2 1.1986 2.3189 2.3189 3.4387 3.4387 4.2610 3.9423 4.2610 3.9423
O3 1.4064 2.3189 2.2871 1.4064 2.3204 2.0549 2.0621 3.2310 2.8826
O4 1.4064 2.3189 2.2871 2.3204 1.4064 3.2310 2.8826 2.0549 2.0621
C5 2.2865 3.4387 1.4064 2.3204 1.5421 1.1010 1.1066 2.2180 2.2078
C6 2.2865 3.4387 2.3204 1.4064 1.5421 2.2180 2.2078 1.1010 1.1066
H7 3.1569 4.2610 2.0549 3.2310 1.1010 2.2180 1.7960 2.8494 2.4271
H8 2.8777 3.9423 2.0621 2.8826 1.1066 2.2078 1.7960 2.4271 3.0844
H9 3.1569 4.2610 3.2310 2.0549 2.2180 1.1010 2.8494 2.4271 1.7960
H10 2.8777 3.9423 2.8826 2.0621 2.2078 1.1066 2.4271 3.0844 1.7960
Maximum atom distance is 4.2610Å 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 108.756 C1 O4 C6 108.756
O2 C1 O3 125.602 O2 C1 O4 125.602
O3 C1 O4 108.797 O3 C5 C6 103.716
O4 C6 C5 103.716
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O3 C5 H7 109.475 O3 C5 H8 109.708
O4 C6 H9 109.475 O4 C6 H10 109.708
C5 C6 H9 113.046 C5 C6 H10 111.880
C6 C5 H7 113.046 C6 C5 H8 111.880
H7 C5 H8 108.882 H9 C6 H10 108.882

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