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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

PBEPBE/cc-pVTZ


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.8676   0.8648 0.0695 0.0000
O2 0.0000 0.0000 2.0585   2.0518 0.1648 0.0000
O3 0.0000 1.1408 0.0489   -0.0426 1.1410 0.0000
O4 0.0000 -1.1408 0.0489   0.1401 -1.1332 0.0000
C5 0.1861 0.7462 -1.2858   -1.3414 0.6409 0.1861
C6 -0.1861 -0.7462 -1.2858   -1.2219 -0.8468 -0.1861
H7 -0.4608 1.3474 -1.9374   -2.0391 1.1879 -0.4608
H8 1.2376 0.9087 -1.5756   -1.6433 0.7796 1.2376
H9 0.4608 -1.3474 -1.9374   -1.8233 -1.4982 0.4608
H10 -1.2376 -0.9087 -1.5756   -1.4978 -1.0319 -1.2376
Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8 H9 H10
C1 1.1908 1.4042 1.4042 2.2866 2.2866 3.1458 2.8856 3.1458 2.8856
O2 1.1908 2.3108 2.3108 3.4315 3.4315 4.2420 3.9451 4.2420 3.9451
O3 1.4042 2.3108 2.2816 1.4042 2.3188 2.0495 2.0553 3.2169 2.8933
O4 1.4042 2.3108 2.2816 2.3188 1.4042 3.2169 2.8933 2.0495 2.0553
C5 2.2866 3.4315 1.4042 2.3188 1.5381 1.0974 1.1028 2.2098 2.2021
C6 2.2866 3.4315 2.3188 1.4042 1.5381 2.2098 2.2021 1.0974 1.1028
H7 3.1458 4.2420 2.0495 3.2169 1.0974 2.2098 1.7910 2.8480 2.4133
H8 2.8856 3.9451 2.0553 2.8933 1.1028 2.2021 1.7910 2.4133 3.0707
H9 3.1458 4.2420 3.2169 2.0495 2.2098 1.0974 2.8480 2.4133 1.7910
H10 2.8856 3.9451 2.8933 2.0553 2.2021 1.1028 2.4133 3.0707 1.7910
Maximum atom distance is 4.2420Å 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 109.022 C1 O4 C6 109.022
O2 C1 O3 125.667 O2 C1 O4 125.667
O3 C1 O4 108.666 O3 C5 C6 103.922
O4 C6 C5 103.922
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O3 C5 H7 109.411 O3 C5 H8 109.557
O4 C6 H9 109.411 O4 C6 H10 109.557
C5 C6 H9 112.890 C5 C6 H10 111.941
C6 C5 H7 112.890 C6 C5 H8 111.941
H7 C5 H8 108.979 H9 C6 H10 108.979

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