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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

B2PLYP=FULL/6-31G**


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.8627   0.8595 0.0745 0.0000
O2 0.0000 0.0000 2.0530   2.0454 0.1773 0.0000
O3 0.0000 1.1338 0.0455   -0.0526 1.1334 0.0000
O4 0.0000 -1.1338 0.0455   0.1432 -1.1256 0.0000
C5 0.2034 0.7399 -1.2799   -1.3390 0.6266 0.2034
C6 -0.2034 -0.7399 -1.2799   -1.2112 -0.8477 -0.2034
H7 -0.4112 1.3525 -1.9379   -2.0474 1.1801 -0.4112
H8 1.2560 0.8714 -1.5471   -1.6166 0.7346 1.2560
H9 0.4112 -1.3525 -1.9379   -1.8139 -1.5148 0.4112
H10 -1.2560 -0.8714 -1.5471   -1.4661 -1.0018 -1.2560
Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8 H9 H10
C1 1.1903 1.3976 1.3976 2.2759 2.2759 3.1371 2.8538 3.1371 2.8538
O2 1.1903 2.3055 2.3055 3.4201 3.4201 4.2339 3.9113 4.2339 3.9113
O3 1.3976 2.3055 2.2675 1.3976 2.3041 2.0374 2.0452 3.2069 2.8521
O4 1.3976 2.3055 2.2675 2.3041 1.3976 3.2069 2.8521 2.0374 2.0452
C5 2.2759 3.4201 1.3976 2.3041 1.5347 1.0890 1.0940 2.2033 2.1904
C6 2.2759 3.4201 2.3041 1.3976 1.5347 2.2033 2.1904 1.0890 1.0940
H7 3.1371 4.2339 2.0374 3.2069 1.0890 2.2033 1.7787 2.8272 2.4109
H8 2.8538 3.9113 2.0452 2.8521 1.0940 2.1904 1.7787 2.4109 3.0574
H9 3.1371 4.2339 3.2069 2.0374 2.2033 1.0890 2.8272 2.4109 1.7787
H10 2.8538 3.9113 2.8521 2.0452 2.1904 1.0940 2.4109 3.0574 1.7787
Maximum atom distance is 4.2339Å 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 109.022 C1 O4 C6 109.022
O2 C1 O3 125.783 O2 C1 O4 125.783
O3 C1 O4 108.433 O3 C5 C6 103.483
O4 C6 C5 103.483
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O3 C5 H7 109.413 O3 C5 H8 109.742
O4 C6 H9 109.413 O4 C6 H10 109.742
C5 C6 H9 113.130 C5 C6 H10 111.774
C6 C5 H7 113.130 C6 C5 H8 111.774
H7 C5 H8 109.139 H9 C6 H10 109.139

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