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

B2PLYP=FULL/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 0.8648   0.8648 0.0000 0.0000
O2 0.0000 0.0000 2.0566   2.0566 0.0000 0.0000
O3 0.0000 1.1348 0.0443   0.0443 1.1306 -0.0977
O4 0.0000 -1.1348 0.0443   0.0443 -1.1306 0.0977
C5 0.2077 0.7385 -1.2827   -1.2827 0.7536 0.1433
C6 -0.2077 -0.7385 -1.2827   -1.2827 -0.7536 -0.1433
H7 -0.4027 1.3562 -1.9393   -1.9393 1.3165 -0.5180
H8 1.2630 0.8658 -1.5399   -1.5399 0.9713 1.1838
H9 0.4027 -1.3562 -1.9393   -1.9393 -1.3165 0.5180
H10 -1.2630 -0.8658 -1.5399   -1.5399 -0.9713 -1.1838
Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8 H9 H10
C1 1.1918 1.4004 1.4004 2.2803 2.2803 3.1407 2.8508 3.1407 2.8508
O2 1.1918 2.3102 2.3102 3.4262 3.4262 4.2389 3.9089 4.2389 3.9089
O3 1.4004 2.3102 2.2697 1.4004 2.3050 2.0361 2.0438 3.2097 2.8473
O4 1.4004 2.3102 2.2697 2.3050 1.4004 3.2097 2.8473 2.0361 2.0438
C5 2.2803 3.4262 1.4004 2.3050 1.5342 1.0887 1.0937 2.2038 2.1915
C6 2.2803 3.4262 2.3050 1.4004 1.5342 2.2038 2.1915 1.0887 1.0937
H7 3.1407 4.2389 2.0361 3.2097 1.0887 2.2038 1.7818 2.8295 2.4160
H8 2.8508 3.9089 2.0438 2.8473 1.0937 2.1915 1.7818 2.4160 3.0626
H9 3.1407 4.2389 3.2097 2.0361 2.2038 1.0887 2.8295 2.4160 1.7818
H10 2.8508 3.9089 2.8473 2.0438 2.1915 1.0937 2.4160 3.0626 1.7818
Maximum atom distance is 4.2389Å 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 109.015 C1 O4 C6 109.015
O2 C1 O3 125.866 O2 C1 O4 125.866
O3 C1 O4 108.268 O3 C5 C6 103.434
O4 C6 C5 103.434
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O3 C5 H7 109.133 O3 C5 H8 109.450
O4 C6 H9 109.133 O4 C6 H10 109.450
C5 C6 H9 113.232 C5 C6 H10 111.916
C6 C5 H7 113.232 C6 C5 H8 111.916
H7 C5 H8 109.459 H9 C6 H10 109.459

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