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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

QCISD(T)/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 0.8611   0.8611 0.0000 0.0000
O2 0.0000 0.0000 2.0468   2.0468 0.0000 0.0000
O3 0.0000 1.1381 0.0439   0.0439 1.1330 -0.1081
O4 0.0000 -1.1381 0.0439   0.0439 -1.1330 0.1081
C5 0.2314 0.7306 -1.2766   -1.2766 0.7493 0.1610
C6 -0.2314 -0.7306 -1.2766   -1.2766 -0.7493 -0.1610
H7 -0.3426 1.3631 -1.9536   -1.9536 1.3244 -0.4705
H8 1.2992 0.8095 -1.5086   -1.5086 0.9293 1.2165
H9 0.3426 -1.3631 -1.9536   -1.9536 -1.3244 0.4705
H10 -1.2992 -0.8095 -1.5086   -1.5086 -0.9293 -1.2165
Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8 H9 H10
C1 1.1856 1.4012 1.4012 2.2709 2.2709 3.1462 2.8211 3.1462 2.8211
O2 1.1856 2.3037 2.3037 3.4106 3.4106 4.2401 3.8709 4.2401 3.8709
O3 1.4012 2.3037 2.2763 1.4012 2.2998 2.0391 2.0509 3.2193 2.8092
O4 1.4012 2.3037 2.2763 2.2998 1.4012 3.2193 2.8092 2.0391 2.0509
C5 2.2709 3.4106 1.4012 2.2998 1.5327 1.0899 1.0955 2.2032 2.1837
C6 2.2709 3.4106 2.2998 1.4012 1.5327 2.2032 2.1837 1.0899 1.0955
H7 3.1462 4.2401 2.0391 3.2193 1.0899 2.2032 1.7888 2.8110 2.4153
H8 2.8211 3.8709 2.0509 2.8092 1.0955 2.1837 1.7888 2.4153 3.0616
H9 3.1462 4.2401 3.2193 2.0391 2.2032 1.0899 2.8110 2.4153 1.7888
H10 2.8211 3.8709 2.8092 2.0509 2.1837 1.0955 2.4153 3.0616 1.7888
Maximum atom distance is 4.2401Å 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 108.265 C1 O4 C6 108.265
O2 C1 O3 125.681 O2 C1 O4 125.681
O3 C1 O4 108.638 O3 C5 C6 103.144
O4 C6 C5 103.144
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O3 C5 H7 109.246 O3 C5 H8 109.853
O4 C6 H9 109.246 O4 C6 H10 109.853
C5 C6 H9 113.215 C5 C6 H10 111.287
C6 C5 H7 113.215 C6 C5 H8 111.287
H7 C5 H8 109.872 H9 C6 H10 109.872

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