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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

B3PW91/6-31+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 0.8610   0.8583 0.0672 0.0000
O2 0.0000 0.0000 2.0488   2.0426 0.1598 0.0000
O3 0.0000 1.1297 0.0468   -0.0414 1.1300 0.0000
O4 0.0000 -1.1297 0.0468   0.1348 -1.1226 0.0000
C5 0.1893 0.7443 -1.2778   -1.3320 0.6424 0.1893
C6 -0.1893 -0.7443 -1.2778   -1.2159 -0.8418 -0.1893
H7 -0.4495 1.3484 -1.9262   -2.0256 1.1941 -0.4495
H8 1.2381 0.9022 -1.5599   -1.6255 0.7777 1.2381
H9 0.4495 -1.3484 -1.9262   -1.8152 -1.4946 0.4495
H10 -1.2381 -0.9022 -1.5599   -1.4847 -1.0211 -1.2381
Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8 H9 H10
C1 1.1879 1.3925 1.3925 2.2725 2.2725 3.1287 2.8648 3.1287 2.8648
O2 1.1879 2.2988 2.2988 3.4142 3.4142 4.2215 3.9204 4.2215 3.9204
O3 1.3925 2.2988 2.2595 1.3925 2.3028 2.0354 2.0411 3.1994 2.8711
O4 1.3925 2.2988 2.2595 2.3028 1.3925 3.1994 2.8711 2.0354 2.0411
C5 2.2725 3.4142 1.3925 2.3028 1.5361 1.0924 1.0975 2.2063 2.1973
C6 2.2725 3.4142 2.3028 1.3925 1.5361 2.2063 2.1973 1.0924 1.0975
H7 3.1287 4.2215 2.0354 3.1994 1.0924 2.2063 1.7836 2.8428 2.4128
H8 2.8648 3.9204 2.0411 2.8711 1.0975 2.1973 1.7836 2.4128 3.0638
H9 3.1287 4.2215 3.1994 2.0354 2.2063 1.0924 2.8428 2.4128 1.7836
H10 2.8648 3.9204 2.8711 2.0411 2.1973 1.0975 2.4128 3.0638 1.7836
Maximum atom distance is 4.2215Å 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 109.366 C1 O4 C6 109.366
O2 C1 O3 125.777 O2 C1 O4 125.777
O3 C1 O4 108.445 O3 C5 C6 103.576
O4 C6 C5 103.576
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O3 C5 H7 109.396 O3 C5 H8 109.547
O4 C6 H9 109.396 O4 C6 H10 109.547
C5 C6 H9 113.067 C5 C6 H10 112.020
C6 C5 H7 113.067 C6 C5 H8 112.020
H7 C5 H8 109.070 H9 C6 H10 109.070

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