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Geometry for C2H4CO3 (Ethylene carbonate) 1A1 C2V

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

CCD/6-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.8668   0.8668 0.0000 0.0000
O2 0.0000 0.0000 2.0536   2.0536 0.0000 0.0000
O3 0.0000 1.1323 0.0573   0.0573 1.1323 0.0000
O4 0.0000 -1.1323 0.0573   0.0573 -1.1323 0.0000
C5 0.0000 0.7744 -1.2878   -1.2878 0.7744 0.0000
C6 0.0000 -0.7744 -1.2878   -1.2878 -0.7744 0.0000
H7 -0.8898 1.1904 -1.7733   -1.7733 1.1904 -0.8898
H8 0.8898 1.1904 -1.7733   -1.7733 1.1904 0.8898
H9 0.8898 -1.1904 -1.7733   -1.7733 -1.1904 0.8898
H10 -0.8898 -1.1904 -1.7733   -1.7733 -1.1904 -0.8898
Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8 H9 H10
C1 1.1868 1.3919 1.3919 2.2895 2.2895 3.0297 3.0297 3.0297 3.0297
O2 1.1868 2.2950 2.2950 3.4299 3.4299 4.1053 4.1053 4.1053 4.1053
O3 1.3919 2.2950 2.2647 1.3919 2.3335 2.0363 2.0363 3.0884 3.0884
O4 1.3919 2.2950 2.2647 2.3335 1.3919 3.0884 3.0884 2.0363 2.0363
C5 2.2895 3.4299 1.3919 2.3335 1.5488 1.0957 1.0957 2.2109 2.2109
C6 2.2895 3.4299 2.3335 1.3919 1.5488 2.2109 2.2109 1.0957 1.0957
H7 3.0297 4.1053 2.0363 3.0884 1.0957 2.2109 1.7797 2.9724 2.3808
H8 3.0297 4.1053 2.0363 3.0884 1.0957 2.2109 1.7797 2.3808 2.9724
H9 3.0297 4.1053 3.0884 2.0363 2.2109 1.0957 2.9724 2.3808 1.7797
H10 3.0297 4.1053 3.0884 2.0363 2.2109 1.0957 2.3808 2.9724 1.7797
Maximum atom distance is 4.1053Å 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 110.658 C1 O4 C6 110.658
O2 C1 O3 125.560 O2 C1 O4 125.560
O3 C1 O4 108.881 O3 C5 C6 104.901
O4 C6 C5 104.901
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O3 C5 H7 109.304 O3 C5 H8 109.304
O4 C6 H9 109.304 O4 C6 H10 109.304
C5 C6 H9 112.311 C5 C6 H10 112.311
C6 C5 H7 112.311 C6 C5 H8 112.311
H7 C5 H8 108.607 H9 C6 H10 108.607

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