return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for C2H4CO3 (Ethylene carbonate) 1A C2

1910171554
InChI=1S/C3H4O3/c4-3-5-1-2-6-3/h1-2H2 INChIKey=KMTRUDSVKNLOMY-UHFFFAOYSA-N

HF/CEP-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 0.8882   0.8882 0.0000 0.0000
O2 0.0000 0.0000 2.0840   2.0840 0.0000 0.0000
O3 0.0000 1.1366 0.0482   0.0482 1.1346 -0.0674
O4 0.0000 -1.1366 0.0482   0.0482 -1.1346 0.0674
C5 0.1422 0.7671 -1.3086   -1.3086 0.7742 0.0965
C6 -0.1422 -0.7671 -1.3086   -1.3086 -0.7742 -0.0965
H7 -0.5690 1.3273 -1.8991   -1.8991 1.2912 -0.6467
H8 1.1493 0.9985 -1.6354   -1.6354 1.0649 1.0881
H9 0.5690 -1.3273 -1.8991   -1.8991 -1.2912 0.6467
H10 -1.1493 -0.9985 -1.6354   -1.6354 -1.0649 -1.0881
Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8 H9 H10
C1 1.1958 1.4134 1.4134 2.3312 2.3312 3.1392 2.9473 3.1392 2.9473
O2 1.1958 2.3316 2.3316 3.4811 3.4811 4.2368 4.0189 4.2368 4.0189
O3 1.4134 2.3316 2.2733 1.4134 2.3421 2.0376 2.0431 3.1916 2.9520
O4 1.4134 2.3316 2.2733 2.3421 1.4134 3.1916 2.9520 2.0376 2.0431
C5 2.3312 3.4811 1.4134 2.3421 1.5604 1.0809 1.0838 2.2175 2.2119
C6 2.3312 3.4811 2.3421 1.4134 1.5604 2.2175 2.2119 1.0809 1.0838
H7 3.1392 4.2368 2.0376 3.1916 1.0809 2.2175 1.7692 2.8882 2.4116
H8 2.9473 4.0189 2.0431 2.9520 1.0838 2.2119 1.7692 2.4116 3.0450
H9 3.1392 4.2368 3.1916 2.0376 2.2175 1.0809 2.8882 2.4116 1.7692
H10 2.9473 4.0189 2.9520 2.0431 2.2119 1.0838 2.4116 3.0450 1.7692
Maximum atom distance is 4.2368Å 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 111.117 C1 O4 C6 111.117
O2 C1 O3 126.465 O2 C1 O4 126.465
O3 C1 O4 107.069 O3 C5 C6 103.812
O4 C6 C5 103.812
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O3 C5 H7 108.827 O3 C5 H8 109.095
O4 C6 H9 108.827 O4 C6 H10 109.095
C5 C6 H9 112.931 C5 C6 H10 112.294
C6 C5 H7 112.931 C6 C5 H8 112.294
H7 C5 H8 109.636 H9 C6 H10 109.636

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