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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

HSEh1PBE/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 2.0444   2.0444 0.0000 0.0000
O3 0.0000 1.1267 0.0461   0.0461 1.1230 -0.0919
O4 0.0000 -1.1267 0.0461   0.0461 -1.1230 0.0919
C5 0.1941 0.7413 -1.2742   -1.2742 0.7546 0.1330
C6 -0.1941 -0.7413 -1.2742   -1.2742 -0.7546 -0.1330
H7 -0.4357 1.3493 -1.9271   -1.9271 1.3092 -0.5443
H8 1.2457 0.8902 -1.5500   -1.5500 0.9889 1.1689
H9 0.4357 -1.3493 -1.9271   -1.9271 -1.3092 0.5443
H10 -1.2457 -0.8902 -1.5500   -1.5500 -0.9889 -1.1689
Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8 H9 H10
C1 1.1858 1.3890 1.3890 2.2662 2.2662 3.1257 2.8540 3.1257 2.8540
O2 1.1858 2.2940 2.2940 3.4058 3.4058 4.2170 3.9069 4.2170 3.9069
O3 1.3890 2.2940 2.2534 1.3890 2.2957 2.0330 2.0385 3.1959 2.8579
O4 1.3890 2.2940 2.2534 2.2957 1.3890 3.1959 2.8579 2.0330 2.0385
C5 2.2662 3.4058 1.3890 2.2957 1.5325 1.0921 1.0973 2.2034 2.1934
C6 2.2662 3.4058 2.2957 1.3890 1.5325 2.2034 2.1934 1.0921 1.0973
H7 3.1257 4.2170 2.0330 3.1959 1.0921 2.2034 1.7832 2.8357 2.4111
H8 2.8540 3.9069 2.0385 2.8579 1.0973 2.1934 1.7832 2.4111 3.0622
H9 3.1257 4.2170 3.1959 2.0330 2.2034 1.0921 2.8357 2.4111 1.7832
H10 2.8540 3.9069 2.8579 2.0385 2.1934 1.0973 2.4111 3.0622 1.7832
Maximum atom distance is 4.2170Å 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 109.320 C1 O4 C6 109.320
O2 C1 O3 125.793 O2 C1 O4 125.793
O3 C1 O4 108.415 O3 C5 C6 103.475
O4 C6 C5 103.475
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O3 C5 H7 109.464 O3 C5 H8 109.585
O4 C6 H9 109.464 O4 C6 H10 109.585
C5 C6 H9 113.108 C5 C6 H10 111.968
C6 C5 H7 113.108 C6 C5 H8 111.968
H7 C5 H8 109.074 H9 C6 H10 109.074

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