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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

B97D3/6-311+G(3df,2p)


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.8545   0.8545 0.0000 0.0000
O2 0.0000 0.0000 2.0471   2.0471 0.0000 0.0000
O3 0.0000 1.1222 0.0731   0.0731 1.1190 -0.0848
O4 0.0000 -1.1222 0.0731   0.0731 -1.1190 0.0848
C5 0.1792 0.7453 -1.3050   -1.3050 0.7567 0.1224
C6 -0.1792 -0.7453 -1.3050   -1.3050 -0.7567 -0.1224
H7 -0.4828 1.3553 -1.9222   -1.9222 1.3150 -0.5838
H8 1.2224 0.9295 -1.5840   -1.5840 1.0192 1.1487
H9 0.4828 -1.3553 -1.9222   -1.9222 -1.3150 0.5838
H10 -1.2224 -0.9295 -1.5840   -1.5840 -1.0192 -1.1487
Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8 H9 H10
C1 1.1926 1.3674 1.3674 2.2915 2.2915 3.1273 2.8817 3.1273 2.8817
O2 1.1926 2.2706 2.2706 3.4386 3.4386 4.2220 3.9424 4.2220 3.9424
O3 1.3674 2.2706 2.2443 1.4399 2.3279 2.0661 2.0682 3.2175 2.9068
O4 1.3674 2.2706 2.2443 2.3279 1.4399 3.2175 2.9068 2.0661 2.0682
C5 2.2915 3.4386 1.4399 2.3279 1.5332 1.0914 1.0955 2.2104 2.2016
C6 2.2915 3.4386 2.3279 1.4399 1.5332 2.2104 2.2016 1.0914 1.0955
H7 3.1273 4.2220 2.0661 3.2175 1.0914 2.2104 1.7898 2.8774 2.4252
H8 2.8817 3.9424 2.0682 2.9068 1.0955 2.2016 1.7898 2.4252 3.0713
H9 3.1273 4.2220 3.2175 2.0661 2.2104 1.0914 2.8774 2.4252 1.7898
H10 2.8817 3.9424 2.9068 2.0682 2.2016 1.0955 2.4252 3.0713 1.7898
Maximum atom distance is 4.2220Å 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 108.994 C1 O4 C6 108.994
O2 C1 O3 125.428 O2 C1 O4 125.428
O3 C1 O4 109.143 O3 C5 C6 102.640
O4 C6 C5 102.640
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O3 C5 H7 109.551 O3 C5 H8 109.275
O4 C6 H9 109.551 O4 C6 H10 109.275
C5 C6 H9 113.677 C5 C6 H10 111.795
C6 C5 H7 113.677 C6 C5 H8 111.795
H7 C5 H8 109.632 H9 C6 H10 109.632

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