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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

B3PW91/cc-pVTZ


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.8608   0.8584 0.0646 0.0000
O2 0.0000 0.0000 2.0403   2.0345 0.1532 0.0000
O3 0.0000 1.1268 0.0501   -0.0347 1.1274 0.0000
O4 0.0000 -1.1268 0.0501   0.1346 -1.1198 0.0000
C5 0.1667 0.7484 -1.2750   -1.3276 0.6506 0.1667
C6 -0.1667 -0.7484 -1.2750   -1.2152 -0.8421 -0.1667
H7 -0.5030 1.3296 -1.9084   -2.0028 1.1826 -0.5030
H8 1.1988 0.9376 -1.5856   -1.6515 0.8159 1.1988
H9 0.5030 -1.3296 -1.9084   -1.8031 -1.4692 0.5030
H10 -1.1988 -0.9376 -1.5856   -1.5107 -1.0540 -1.1988
Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8 H9 H10
C1 1.1794 1.3881 1.3881 2.2693 2.2693 3.1128 2.8812 3.1128 2.8812
O2 1.1794 2.2870 2.2870 3.4028 3.4028 4.1967 3.9323 4.1967 3.9323
O3 1.3881 2.2870 2.2536 1.3881 2.3022 2.0322 2.0368 3.1816 2.8938
O4 1.3881 2.2870 2.2536 2.3022 1.3881 3.1816 2.8938 2.0322 2.0368
C5 2.2693 3.4028 1.3881 2.3022 1.5335 1.0897 1.0943 2.1983 2.1917
C6 2.2693 3.4028 2.3022 1.3881 1.5335 2.1983 2.1917 1.0897 1.0943
H7 3.1128 4.1967 2.0322 3.1816 1.0897 2.1983 1.7760 2.8432 2.3934
H8 2.8812 3.9323 2.0368 2.8938 1.0943 2.1917 1.7760 2.3934 3.0439
H9 3.1128 4.1967 3.1816 2.0322 2.1983 1.0897 2.8432 2.3934 1.7760
H10 2.8812 3.9323 2.8938 2.0368 2.1917 1.0943 2.3934 3.0439 1.7760
Maximum atom distance is 4.1967Å 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 109.651 C1 O4 C6 109.651
O2 C1 O3 125.735 O2 C1 O4 125.735
O3 C1 O4 108.529 O3 C5 C6 103.883
O4 C6 C5 103.883
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O3 C5 H7 109.611 O3 C5 H8 109.697
O4 C6 H9 109.611 O4 C6 H10 109.697
C5 C6 H9 112.767 C5 C6 H10 111.948
C6 C5 H7 112.767 C6 C5 H8 111.948
H7 C5 H8 108.818 H9 C6 H10 108.818

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