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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

mPW1PW91/6-31+G**


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.8585   0.8585 0.0000 0.0000
O2 0.0000 0.0000 2.0439   2.0439 0.0000 0.0000
O3 0.0000 1.1265 0.0464   0.0464 1.1228 -0.0905
O4 0.0000 -1.1265 0.0464   0.0464 -1.1228 0.0905
C5 0.1912 0.7424 -1.2743   -1.2743 0.7553 0.1309
C6 -0.1912 -0.7424 -1.2743   -1.2743 -0.7553 -0.1309
H7 -0.4430 1.3473 -1.9237   -1.9237 1.3074 -0.5498
H8 1.2397 0.8961 -1.5532   -1.5532 0.9928 1.1637
H9 0.4430 -1.3473 -1.9237   -1.9237 -1.3074 0.5498
H10 -1.2397 -0.8961 -1.5532   -1.5532 -0.9928 -1.1637
Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8 H9 H10
C1 1.1854 1.3887 1.3887 2.2664 2.2664 3.1228 2.8559 3.1228 2.8559
O2 1.1854 2.2932 2.2932 3.4056 3.4056 4.2135 3.9089 4.2135 3.9089
O3 1.3887 2.2932 2.2530 1.3887 2.2964 2.0313 2.0369 3.1933 2.8612
O4 1.3887 2.2932 2.2530 2.2964 1.3887 3.1933 2.8612 2.0313 2.0369
C5 2.2664 3.4056 1.3887 2.2964 1.5332 1.0908 1.0958 2.2027 2.1931
C6 2.2664 3.4056 2.2964 1.3887 1.5332 2.2027 2.1931 1.0908 1.0958
H7 3.1228 4.2135 2.0313 3.1933 1.0908 2.2027 1.7811 2.8366 2.4093
H8 2.8559 3.9089 2.0369 2.8612 1.0958 2.1931 1.7811 2.4093 3.0593
H9 3.1228 4.2135 3.1933 2.0313 2.2027 1.0908 2.8366 2.4093 1.7811
H10 2.8559 3.9089 2.8612 2.0369 2.1931 1.0958 2.4093 3.0593 1.7811
Maximum atom distance is 4.2135Å 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 109.378 C1 O4 C6 109.378
O2 C1 O3 125.788 O2 C1 O4 125.788
O3 C1 O4 108.424 O3 C5 C6 103.505
O4 C6 C5 103.505
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O3 C5 H7 109.436 O3 C5 H8 109.574
O4 C6 H9 109.436 O4 C6 H10 109.574
C5 C6 H9 113.085 C5 C6 H10 111.989
C6 C5 H7 113.085 C6 C5 H8 111.989
H7 C5 H8 109.085 H9 C6 H10 109.085

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