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

B1B95/cc-pVDZ


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.8547   0.8516 0.0731 0.0000
O2 0.0000 0.0000 2.0361   2.0287 0.1742 0.0000
O3 0.0000 1.1250 0.0474   0.1435 -1.1169 -0.0000
O4 0.0000 -1.1250 0.0474   -0.0490 1.1250 0.0000
C5 0.1929 0.7384 -1.2682   -1.2004 -0.8442 0.1929
C6 -0.1929 -0.7384 -1.2682   -1.3267 0.6272 -0.1929
H7 -0.4370 1.3458 -1.9277   -1.8055 -1.5058 -0.4370
H8 1.2470 0.8874 -1.5505   -1.4689 -1.0168 1.2470
H9 0.4370 -1.3458 -1.9277   -2.0358 1.1759 0.4370
H10 -1.2470 -0.8874 -1.5505   -1.6208 0.7515 -1.2470
Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8 H9 H10
C1 1.1814 1.3847 1.3847 2.2559 2.2559 3.1215 2.8509 3.1215 2.8509
O2 1.1814 2.2849 2.2849 3.3913 3.3913 4.2088 3.8995 4.2088 3.8995
O3 1.3847 2.2849 2.2501 1.3847 2.2892 2.0349 2.0407 3.1933 2.8562
O4 1.3847 2.2849 2.2501 2.2892 1.3847 3.1933 2.8562 2.0349 2.0407
C5 2.2559 3.3913 1.3847 2.2892 1.5264 1.0957 1.1013 2.1996 2.1900
C6 2.2559 3.3913 2.2892 1.3847 1.5264 2.1996 2.1900 1.0957 1.1013
H7 3.1215 4.2088 2.0349 3.1933 1.0957 2.1996 1.7855 2.8299 2.4053
H8 2.8509 3.8995 2.0407 2.8562 1.1013 2.1900 1.7855 2.4053 3.0610
H9 3.1215 4.2088 3.1933 2.0349 2.1996 1.0957 2.8299 2.4053 1.7855
H10 2.8509 3.8995 2.8562 2.0407 2.1900 1.1013 2.4053 3.0610 1.7855
Maximum atom distance is 4.2088Å 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 109.090 C1 O4 C6 109.090
O2 C1 O3 125.663 O2 C1 O4 125.663
O3 C1 O4 108.674 O3 C5 C6 103.588
O4 C6 C5 103.588
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O3 C5 H7 109.695 O3 C5 H8 109.820
O4 C6 H9 109.695 O4 C6 H10 109.820
C5 C6 H9 113.019 C5 C6 H10 111.888
C6 C5 H7 113.019 C6 C5 H8 111.888
H7 C5 H8 108.716 H9 C6 H10 108.716

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