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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

B3LYP/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 0.8924   0.8897 0.0690 0.0000
O2 0.0000 0.0000 2.0901   2.0838 0.1617 0.0000
O3 0.0000 1.1626 0.0481   -0.0420 1.1629 0.0000
O4 0.0000 -1.1626 0.0481   0.1379 -1.1554 0.0000
C5 0.2076 0.7493 -1.3123   -1.3663 0.6455 0.2076
C6 -0.2076 -0.7493 -1.3123   -1.2504 -0.8486 -0.2076
H7 -0.4147 1.3556 -1.9700   -2.0690 1.1992 -0.4147
H8 1.2628 0.8660 -1.5784   -1.6406 0.7413 1.2628
H9 0.4147 -1.3556 -1.9700   -1.8592 -1.5040 0.4147
H10 -1.2628 -0.8660 -1.5784   -1.5067 -0.9855 -1.2628
Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8 H9 H10
C1 1.1977 1.4368 1.4368 2.3378 2.3378 3.1942 2.9068 3.1942 2.9068
O2 1.1977 2.3498 2.3498 3.4901 3.4901 4.3005 3.9752 4.3005 3.9752
O3 1.4368 2.3498 2.3252 1.4368 2.3557 2.0693 2.0804 3.2537 2.8906
O4 1.4368 2.3498 2.3252 2.3557 1.4368 3.2537 2.8906 2.0693 2.0804
C5 2.3378 3.4901 1.4368 2.3557 1.5550 1.0897 1.0945 2.2150 2.2004
C6 2.3378 3.4901 2.3557 1.4368 1.5550 2.2150 2.2004 1.0897 1.0945
H7 3.1942 4.3005 2.0693 3.2537 1.0897 2.2150 1.7909 2.8353 2.4100
H8 2.9068 3.9752 2.0804 2.8906 1.0945 2.2004 1.7909 2.4100 3.0624
H9 3.1942 4.3005 3.2537 2.0693 2.2150 1.0897 2.8353 2.4100 1.7909
H10 2.9068 3.9752 2.8906 2.0804 2.2004 1.0945 2.4100 3.0624 1.7909
Maximum atom distance is 4.3005Å 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 108.879 C1 O4 C6 108.879
O2 C1 O3 125.987 O2 C1 O4 125.987
O3 C1 O4 108.026 O3 C5 C6 103.808
O4 C6 C5 103.808
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O3 C5 H7 109.201 O3 C5 H8 109.802
O4 C6 H9 109.201 O4 C6 H10 109.802
C5 C6 H9 112.569 C5 C6 H10 111.106
C6 C5 H7 112.569 C6 C5 H8 111.106
H7 C5 H8 110.152 H9 C6 H10 110.152

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