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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

MP2/3-21G


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.8962   0.8962 0.0000 0.0000
O2 0.0000 0.0000 2.1052   2.1052 0.0000 0.0000
O3 0.0000 1.1757 0.0455   0.0455 1.1708 -0.1067
O4 0.0000 -1.1757 0.0455   0.0455 -1.1708 0.1067
C5 0.2319 0.7442 -1.3204   -1.3204 0.7622 0.1634
C6 -0.2319 -0.7442 -1.3204   -1.3204 -0.7622 -0.1634
H7 -0.3563 1.3689 -1.9917   -1.9917 1.3309 -0.4791
H8 1.2965 0.8214 -1.5594   -1.5594 0.9357 1.2166
H9 0.3563 -1.3689 -1.9917   -1.9917 -1.3309 0.4791
H10 -1.2965 -0.8214 -1.5594   -1.5594 -0.9357 -1.2166
Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8 H9 H10
C1 1.2090 1.4511 1.4511 2.3496 2.3496 3.2157 2.8957 3.2157 2.8957
O2 1.2090 2.3716 2.3716 3.5131 3.5131 4.3342 3.9730 4.3342 3.9730
O3 1.4511 2.3716 2.3513 1.4511 2.3676 2.0772 2.0934 3.2791 2.8714
O4 1.4511 2.3716 2.3513 2.3676 1.4511 3.2791 2.8714 2.0772 2.0934
C5 2.3496 3.5131 1.4511 2.3676 1.5589 1.0895 1.0939 2.2207 2.2009
C6 2.3496 3.5131 2.3676 1.4511 1.5589 2.2207 2.2009 1.0895 1.0939
H7 3.2157 4.3342 2.0772 3.2791 1.0895 2.2207 1.7941 2.8291 2.4224
H8 2.8957 3.9730 2.0934 2.8714 1.0939 2.2009 1.7941 2.4224 3.0696
H9 3.2157 4.3342 3.2791 2.0772 2.2207 1.0895 2.8291 2.4224 1.7941
H10 2.8957 3.9730 2.8714 2.0934 2.2009 1.0939 2.4224 3.0696 1.7941
Maximum atom distance is 4.3342Å 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 108.111 C1 O4 C6 108.111
O2 C1 O3 125.886 O2 C1 O4 125.886
O3 C1 O4 108.228 O3 C5 C6 103.672
O4 C6 C5 103.672
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O3 C5 H7 108.859 O3 C5 H8 109.889
O4 C6 H9 108.859 O4 C6 H10 109.889
C5 C6 H9 112.762 C5 C6 H10 110.908
C6 C5 H7 112.762 C6 C5 H8 110.908
H7 C5 H8 110.510 H9 C6 H10 110.510

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