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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/6-31+G**


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.8665   0.8665 0.0000 0.0000
O2 0.0000 0.0000 2.0557   2.0557 0.0000 0.0000
O3 0.0000 1.1341 0.0474   0.0474 1.1307 -0.0887
O4 0.0000 -1.1341 0.0474   0.0474 -1.1307 0.0887
C5 0.1874 0.7477 -1.2841   -1.2841 0.7601 0.1284
C6 -0.1874 -0.7477 -1.2841   -1.2841 -0.7601 -0.1284
H7 -0.4562 1.3502 -1.9289   -1.9289 1.3104 -0.5604
H8 1.2348 0.9095 -1.5679   -1.5679 1.0032 1.1599
H9 0.4562 -1.3502 -1.9289   -1.9289 -1.3104 0.5604
H10 -1.2348 -0.9095 -1.5679   -1.5679 -1.0032 -1.1599
Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8 H9 H10
C1 1.1893 1.3990 1.3990 2.2845 2.2845 3.1377 2.8771 3.1377 2.8771
O2 1.1893 2.3065 2.3065 3.4276 3.4276 4.2319 3.9348 4.2319 3.9348
O3 1.3990 2.3065 2.2683 1.3990 2.3129 2.0398 2.0455 3.2072 2.8827
O4 1.3990 2.3065 2.2683 2.3129 1.3990 3.2072 2.8827 2.0398 2.0455
C5 2.2845 3.4276 1.3990 2.3129 1.5417 1.0922 1.0972 2.2112 2.2021
C6 2.2845 3.4276 2.3129 1.3990 1.5417 2.2112 2.2021 1.0922 1.0972
H7 3.1377 4.2319 2.0398 3.2072 1.0922 2.2112 1.7844 2.8504 2.4171
H8 2.8771 3.9348 2.0455 2.8827 1.0972 2.2021 1.7844 2.4171 3.0671
H9 3.1377 4.2319 3.2072 2.0398 2.2112 1.0922 2.8504 2.4171 1.7844
H10 2.8771 3.9348 2.8827 2.0455 2.2021 1.0972 2.4171 3.0671 1.7844
Maximum atom distance is 4.2319Å 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 109.469 C1 O4 C6 109.469
O2 C1 O3 125.837 O2 C1 O4 125.837
O3 C1 O4 108.325 O3 C5 C6 103.613
O4 C6 C5 103.613
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O3 C5 H7 109.306 O3 C5 H8 109.471
O4 C6 H9 109.306 O4 C6 H10 109.471
C5 C6 H9 113.065 C5 C6 H10 112.028
C6 C5 H7 113.065 C6 C5 H8 112.028
H7 C5 H8 109.178 H9 C6 H10 109.178

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