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

B97D3/6-31+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 0.8555   0.8518 0.0797 0.0000
O2 0.0000 0.0000 2.0580   2.0491 0.1917 0.0000
O3 0.0000 1.1273 0.0702   -0.0351 1.1290 0.0000
O4 0.0000 -1.1273 0.0702   0.1749 -1.1159 0.0000
C5 0.1998 0.7412 -1.3091   -1.3724 0.6161 0.1998
C6 -0.1998 -0.7412 -1.3091   -1.2343 -0.8600 -0.1998
H7 -0.4346 1.3710 -1.9409   -2.0602 1.1842 -0.4346
H8 1.2574 0.8953 -1.5647   -1.6413 0.7457 1.2574
H9 0.4346 -1.3710 -1.9409   -1.8048 -1.5458 0.4346
H10 -1.2574 -0.8953 -1.5647   -1.4745 -1.0372 -1.2574
Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8 H9 H10
C1 1.2025 1.3739 1.3739 2.2967 2.2967 3.1446 2.8706 3.1446 2.8706
O2 1.2025 2.2853 2.2853 3.4535 3.4535 4.2497 3.9379 4.2497 3.9379
O3 1.3739 2.2853 2.2547 1.4461 2.3310 2.0719 2.0756 3.2365 2.8888
O4 1.3739 2.2853 2.2547 2.3310 1.4461 3.2365 2.8888 2.0719 2.0756
C5 2.2967 3.4535 1.4461 2.3310 1.5354 1.0946 1.0990 2.2172 2.2062
C6 2.2967 3.4535 2.3310 1.4461 1.5354 2.2172 2.2062 1.0946 1.0990
H7 3.1446 4.2497 2.0719 3.2365 1.0946 2.2172 1.7974 2.8764 2.4402
H8 2.8706 3.9379 2.0756 2.8888 1.0990 2.2062 1.7974 2.4402 3.0872
H9 3.1446 4.2497 3.2365 2.0719 2.2172 1.0946 2.8764 2.4402 1.7974
H10 2.8706 3.9379 2.8888 2.0756 2.2062 1.0990 2.4402 3.0872 1.7974
Maximum atom distance is 4.2497Å 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 108.981 C1 O4 C6 108.981
O2 C1 O3 125.466 O2 C1 O4 125.466
O3 C1 O4 109.069 O3 C5 C6 102.588
O4 C6 C5 102.588
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O3 C5 H7 109.482 O3 C5 H8 109.300
O4 C6 H9 109.482 O4 C6 H10 109.300
C5 C6 H9 113.690 C5 C6 H10 111.867
C6 C5 H7 113.690 C6 C5 H8 111.867
H7 C5 H8 109.637 H9 C6 H10 109.637

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