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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

BLYP/6-31G


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.9038   0.9038 0.0000 0.0000
O2 0.0000 0.0000 2.1220   2.1220 0.0000 0.0000
O3 0.0000 1.1782 0.0478   0.0478 1.1748 -0.0889
O4 0.0000 -1.1782 0.0478   0.0478 -1.1748 0.0889
C5 0.1911 0.7557 -1.3327   -1.3327 0.7680 0.1335
C6 -0.1911 -0.7557 -1.3327   -1.3327 -0.7680 -0.1335
H7 -0.4611 1.3636 -1.9734   -1.9734 1.3249 -0.5627
H8 1.2450 0.9179 -1.6126   -1.6126 1.0093 1.1722
H9 0.4611 -1.3636 -1.9734   -1.9734 -1.3249 0.5627
H10 -1.2450 -0.9179 -1.6126   -1.6126 -1.0093 -1.1722
Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8 H9 H10
C1 1.2182 1.4563 1.4563 2.3685 2.3685 3.2172 2.9538 3.2172 2.9538
O2 1.2182 2.3855 2.3855 3.5416 3.5416 4.3411 4.0423 4.3411 4.0423
O3 1.4563 2.3855 2.3563 1.4563 2.3837 2.0815 2.0916 3.2800 2.9497
O4 1.4563 2.3855 2.3563 2.3837 1.4563 3.2800 2.9497 2.0815 2.0916
C5 2.3685 3.5416 1.4563 2.3837 1.5590 1.0979 1.1024 2.2304 2.2230
C6 2.3685 3.5416 2.3837 1.4563 1.5590 2.2304 2.2230 1.0979 1.1024
H7 3.2172 4.3411 2.0815 3.2800 1.0979 2.2304 1.7999 2.8789 2.4393
H8 2.9538 4.0423 2.0916 2.9497 1.1024 2.2230 1.7999 2.4393 3.0936
H9 3.2172 4.3411 3.2800 2.0815 2.2304 1.0979 2.8789 2.4393 1.7999
H10 2.9538 4.0423 2.9497 2.0916 2.2230 1.1024 2.4393 3.0936 1.7999
Maximum atom distance is 4.3411Å 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 108.815 C1 O4 C6 108.815
O2 C1 O3 126.000 O2 C1 O4 126.000
O3 C1 O4 107.999 O3 C5 C6 104.422
O4 C6 C5 104.422
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O3 C5 H7 108.340 O3 C5 H8 108.870
O4 C6 H9 108.340 O4 C6 H10 108.870
C5 C6 H9 113.026 C5 C6 H10 112.149
C6 C5 H7 113.026 C6 C5 H8 112.149
H7 C5 H8 109.771 H9 C6 H10 109.771

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