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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

B3LYP/TZVP


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.8664   0.8637 0.0677 0.0000
O2 0.0000 0.0000 2.0467   2.0404 0.1598 0.0000
O3 0.0000 1.1330 0.0480   -0.0406 1.1333 0.0000
O4 0.0000 -1.1330 0.0480   0.1363 -1.1258 0.0000
C5 0.1939 0.7437 -1.2803   -1.3345 0.6415 0.1939
C6 -0.1939 -0.7437 -1.2803   -1.2183 -0.8414 -0.1939
H7 -0.4355 1.3487 -1.9312   -2.0306 1.1937 -0.4355
H8 1.2423 0.8899 -1.5569   -1.6216 0.7656 1.2423
H9 0.4355 -1.3487 -1.9312   -1.8200 -1.4953 0.4355
H10 -1.2423 -0.8899 -1.5569   -1.4826 -1.0088 -1.2423
Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8 H9 H10
C1 1.1803 1.3977 1.3977 2.2801 2.2801 3.1361 2.8649 3.1361 2.8649
O2 1.1803 2.2975 2.2975 3.4146 3.4146 4.2228 3.9142 4.2228 3.9142
O3 1.3977 2.2975 2.2660 1.3977 2.3074 2.0380 2.0440 3.2040 2.8655
O4 1.3977 2.2975 2.2660 2.3074 1.3977 3.2040 2.8655 2.0380 2.0440
C5 2.2801 3.4146 1.3977 2.3074 1.5372 1.0889 1.0941 2.2046 2.1927
C6 2.2801 3.4146 2.3074 1.3977 1.5372 2.2046 2.1927 1.0889 1.0941
H7 3.1361 4.2228 2.0380 3.2040 1.0889 2.2046 1.7792 2.8345 2.4088
H8 2.8649 3.9142 2.0440 2.8655 1.0941 2.1927 1.7792 2.4088 3.0563
H9 3.1361 4.2228 3.2040 2.0380 2.2046 1.0889 2.8345 2.4088 1.7792
H10 2.8649 3.9142 2.8655 2.0440 2.1927 1.0941 2.4088 3.0563 1.7792
Maximum atom distance is 4.2228Å 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 109.311 C1 O4 C6 109.311
O2 C1 O3 125.841 O2 C1 O4 125.841
O3 C1 O4 108.317 O3 C5 C6 103.563
O4 C6 C5 103.563
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O3 C5 H7 109.463 O3 C5 H8 109.630
O4 C6 H9 109.463 O4 C6 H10 109.630
C5 C6 H9 113.064 C5 C6 H10 111.777
C6 C5 H7 113.064 C6 C5 H8 111.777
H7 C5 H8 109.180 H9 C6 H10 109.180

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