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Geometry for C2H4CO3 (Ethylene carbonate) 1A1 C2V

1910171554
InChI=1S/C3H4O3/c4-3-5-1-2-6-3/h1-2H2 INChIKey=KMTRUDSVKNLOMY-UHFFFAOYSA-N

B97D3/cc-pVTZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.8590   0.8590 0.0000 0.0000
O2 0.0000 0.0000 2.0528   2.0528 0.0000 0.0000
O3 0.0000 1.1244 0.0810   0.0810 1.1244 0.0000
O4 0.0000 -1.1244 0.0810   0.0810 -1.1244 0.0000
C5 0.0000 0.7721 -1.3129   -1.3129 0.7721 0.0000
C6 0.0000 -0.7721 -1.3129   -1.3129 -0.7721 0.0000
H7 -0.8926 1.1973 -1.7795   -1.7795 1.1973 -0.8926
H8 0.8926 1.1973 -1.7795   -1.7795 1.1973 0.8926
H9 0.8926 -1.1973 -1.7795   -1.7795 -1.1973 0.8926
H10 -0.8926 -1.1973 -1.7795   -1.7795 -1.1973 -0.8926
Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8 H9 H10
C1 1.1938 1.3673 1.3673 2.3050 2.3050 3.0318 3.0318 3.0318 3.0318
O2 1.1938 2.2699 2.2699 3.4531 3.4531 4.1130 4.1130 4.1130 4.1130
O3 1.3673 2.2699 2.2488 1.4378 2.3536 2.0648 2.0648 3.1062 3.1062
O4 1.3673 2.2699 2.2488 2.3536 1.4378 3.1062 3.1062 2.0648 2.0648
C5 2.3050 3.4531 1.4378 2.3536 1.5441 1.0933 1.0933 2.2120 2.2120
C6 2.3050 3.4531 2.3536 1.4378 1.5441 2.2120 2.2120 1.0933 1.0933
H7 3.0318 4.1130 2.0648 3.1062 1.0933 2.2120 1.7853 2.9869 2.3947
H8 3.0318 4.1130 2.0648 3.1062 1.0933 2.2120 1.7853 2.3947 2.9869
H9 3.0318 4.1130 3.1062 2.0648 2.2120 1.0933 2.9869 2.3947 1.7853
H10 3.0318 4.1130 3.1062 2.0648 2.2120 1.0933 2.3947 2.9869 1.7853
Maximum atom distance is 4.1130Å 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 111.522 C1 O4 C6 111.522
O2 C1 O3 125.478 O2 C1 O4 125.478
O3 C1 O4 109.043 O3 C5 C6 103.957
O4 C6 C5 103.957
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O3 C5 H7 110.076 O3 C5 H8 110.076
O4 C6 H9 110.076 O4 C6 H10 110.076
C5 C6 H9 112.135 C5 C6 H10 112.135
C6 C5 H7 112.135 C6 C5 H8 112.135
H7 C5 H8 108.410 H9 C6 H10 108.410

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