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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

B97D3/TZVP


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.8553   0.8522 0.0720 0.0000
O2 0.0000 0.0000 2.0492   2.0419 0.1725 0.0000
O3 0.0000 1.1264 0.0708   -0.0243 1.1283 0.0000
O4 0.0000 -1.1264 0.0708   0.1653 -1.1164 0.0000
C5 0.2055 0.7372 -1.3050   -1.3624 0.6247 0.2055
C6 -0.2055 -0.7372 -1.3050   -1.2383 -0.8444 -0.2055
H7 -0.4158 1.3684 -1.9434   -2.0517 1.2000 -0.4158
H8 1.2639 0.8763 -1.5554   -1.6236 0.7423 1.2639
H9 0.4158 -1.3684 -1.9434   -1.8213 -1.5272 0.4158
H10 -1.2639 -0.8763 -1.5554   -1.4761 -1.0041 -1.2639
Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8 H9 H10
C1 1.1939 1.3726 1.3726 2.2918 2.2918 3.1429 2.8594 3.1429 2.8594
O2 1.1939 2.2766 2.2766 3.4404 3.4404 4.2410 3.9190 4.2410 3.9190
O3 1.3726 2.2766 2.2527 1.4445 2.3255 2.0708 2.0747 3.2332 2.8727
O4 1.3726 2.2766 2.2527 2.3255 1.4445 3.2332 2.8727 2.0708 2.0747
C5 2.2918 3.4404 1.4445 2.3255 1.5306 1.0919 1.0965 2.2103 2.1966
C6 2.2918 3.4404 2.3255 1.4445 1.5306 2.2103 2.1966 1.0919 1.0965
H7 3.1429 4.2410 2.0708 3.2332 1.0919 2.2103 1.7928 2.8605 2.4308
H8 2.8594 3.9190 2.0747 2.8727 1.0965 2.1966 1.7928 2.4308 3.0759
H9 3.1429 4.2410 3.2332 2.0708 2.2103 1.0919 2.8605 2.4308 1.7928
H10 2.8594 3.9190 2.8727 2.0747 2.1966 1.0965 2.4308 3.0759 1.7928
Maximum atom distance is 4.2410Å 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 108.859 C1 O4 C6 108.859
O2 C1 O3 124.856 O2 C1 O4 124.856
O3 C1 O4 110.288 O3 C5 C6 102.787
O4 C6 C5 102.787
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O3 C5 H7 108.670 O3 C5 H8 108.701
O4 C6 H9 108.670 O4 C6 H10 108.701
C5 C6 H9 113.835 C5 C6 H10 112.424
C6 C5 H7 113.835 C6 C5 H8 112.424
H7 C5 H8 110.027 H9 C6 H10 110.027

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