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Geometry for C2H4CO3 (Ethylene carbonate) 1A C2

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

B3LYPultrafine/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 0.8643   0.8618 0.0654 -0.0000
O2 0.0000 0.0000 2.0505   2.0447 0.1552 -0.0000
O3 0.0000 1.1349 0.0500   0.1358 -1.1279 0.0000
O4 0.0000 -1.1349 0.0500   -0.0360 1.1354 -0.0000
C5 0.1778 0.7497 -1.2808   -1.2204 -0.8444 0.1778
C6 -0.1778 -0.7497 -1.2808   -1.3338 0.6506 -0.1778
H7 -0.4810 1.3463 -1.9281   -1.8207 -1.4883 -0.4810
H8 1.2262 0.9247 -1.5825   -1.5080 -1.0418 1.2262
H9 0.4810 -1.3463 -1.9281   -2.0245 1.1965 0.4810
H10 -1.2262 -0.9247 -1.5825   -1.6479 0.8023 -1.2262
Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8 H9 H10
C1 1.1862 1.3968 1.3968 2.2793 2.2793 3.1371 2.8888 3.1371 2.8888
O2 1.1862 2.3000 2.3000 3.4193 3.4193 4.2277 3.9443 4.2277 3.9443
O3 1.3968 2.3000 2.2698 1.3968 2.3139 2.0467 2.0525 3.2094 2.9001
O4 1.3968 2.3000 2.2698 2.3139 1.3968 3.2094 2.9001 2.0467 2.0525
C5 2.2793 3.4193 1.3968 2.3139 1.5409 1.0996 1.1048 2.2145 2.2058
C6 2.2793 3.4193 2.3139 1.3968 1.5409 2.2145 2.2058 1.0996 1.1048
H7 3.1371 4.2277 2.0467 3.2094 1.0996 2.2145 1.7921 2.8592 2.4150
H8 2.8888 3.9443 2.0525 2.9001 1.1048 2.2058 1.7921 2.4150 3.0715
H9 3.1371 4.2277 3.2094 2.0467 2.2145 1.0996 2.8592 2.4150 1.7921
H10 2.8888 3.9443 2.9001 2.0525 2.2058 1.1048 2.4150 3.0715 1.7921
Maximum atom distance is 4.2277Å 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 109.350 C1 O4 C6 109.350
O2 C1 O3 125.659 O2 C1 O4 125.659
O3 C1 O4 108.681 O3 C5 C6 103.825
O4 C6 C5 103.825
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O3 C5 H7 109.570 O3 C5 H8 109.712
O4 C6 H9 109.570 O4 C6 H10 109.712
C5 C6 H9 112.933 C5 C6 H10 111.911
C6 C5 H7 112.933 C6 C5 H8 111.911
H7 C5 H8 108.771 H9 C6 H10 108.771

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