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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

HF/Def2TZVPP


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.8391   0.8374 0.0532 0.0000
O2 0.0000 0.0000 1.9968   1.9928 0.1267 0.0000
O3 0.0000 1.0926 0.0677   -0.0018 1.0947 0.0000
O4 0.0000 -1.0926 0.0677   0.1368 -1.0862 0.0000
C5 0.2278 0.7213 -1.2707   -1.3139 0.6393 0.2278
C6 -0.2278 -0.7213 -1.2707   -1.2224 -0.8005 -0.2278
H7 -0.3410 1.3591 -1.9276   -2.0099 1.2341 -0.3410
H8 1.2828 0.8138 -1.4944   -1.5430 0.7173 1.2828
H9 0.3410 -1.3591 -1.9276   -1.8375 -1.4786 0.3410
H10 -1.2828 -0.8138 -1.4944   -1.4398 -0.9069 -1.2828
Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8 H9 H10
C1 1.1577 1.3375 1.3375 2.2413 2.2413 3.1012 2.7844 3.1012 2.7844
O2 1.1577 2.2171 2.2171 3.3539 3.3539 4.1670 3.8075 4.1670 3.8075
O3 1.3375 2.2171 2.1853 1.4074 2.2657 2.0416 2.0405 3.1793 2.7785
O4 1.3375 2.2171 2.1853 2.2657 1.4074 3.1793 2.7785 2.0416 2.0405
C5 2.2413 3.3539 1.4074 2.2657 1.5129 1.0779 1.0824 2.1846 2.1653
C6 2.2413 3.3539 2.2657 1.4074 1.5129 2.1846 2.1653 1.0779 1.0824
H7 3.1012 4.1670 2.0416 3.1793 1.0779 2.1846 1.7668 2.8024 2.4074
H8 2.7844 3.8075 2.0405 2.7785 1.0824 2.1653 1.7668 2.4074 3.0382
H9 3.1012 4.1670 3.1793 2.0416 2.1846 1.0779 2.8024 2.4074 1.7668
H10 2.7844 3.8075 2.7785 2.0405 2.1653 1.0824 2.4074 3.0382 1.7668
Maximum atom distance is 4.1670Å 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 109.445 C1 O4 C6 109.445
O2 C1 O3 125.223 O2 C1 O4 125.223
O3 C1 O4 109.554 O3 C5 C6 101.703
O4 C6 C5 101.703
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O3 C5 H7 109.754 O3 C5 H8 109.379
O4 C6 H9 109.754 O4 C6 H10 109.379
C5 C6 H9 113.910 C5 C6 H10 112.022
C6 C5 H7 113.910 C6 C5 H8 112.022
H7 C5 H8 109.744 H9 C6 H10 109.744

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