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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

B3LYPultrafine/cc-pVTZ


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   0.8640 0.0644 0.0000
O2 0.0000 0.0000 2.0464   2.0408 0.1520 0.0000
O3 0.0000 1.1307 0.0506   -0.0335 1.1313 0.0000
O4 0.0000 -1.1307 0.0506   0.1344 -1.1238 0.0000
C5 0.1645 0.7517 -1.2811   -1.3334 0.6545 0.1645
C6 -0.1645 -0.7517 -1.2811   -1.2217 -0.8448 -0.1645
H7 -0.5096 1.3304 -1.9099   -2.0035 1.1849 -0.5096
H8 1.1939 0.9447 -1.5934   -1.6591 0.8238 1.1939
H9 0.5096 -1.3304 -1.9099   -1.8058 -1.4686 0.5096
H10 -1.1939 -0.9447 -1.5934   -1.5188 -1.0605 -1.1939
Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8 H9 H10
C1 1.1800 1.3943 1.3943 2.2812 2.2812 3.1206 2.8928 3.1206 2.8928
O2 1.1800 2.2938 2.2938 3.4153 3.4153 4.2050 3.9454 4.2050 3.9454
O3 1.3943 2.2938 2.2614 1.3943 2.3117 2.0355 2.0402 3.1876 2.9044
O4 1.3943 2.2938 2.2614 2.3117 1.3943 3.1876 2.9044 2.0355 2.0402
C5 2.2812 3.4153 1.3943 2.3117 1.5390 1.0884 1.0929 2.2023 2.1956
C6 2.2812 3.4153 2.3117 1.3943 1.5390 2.2023 2.1956 1.0884 1.0929
H7 3.1206 4.2050 2.0355 3.1876 1.0884 2.2023 1.7750 2.8493 2.3968
H8 2.8928 3.9454 2.0402 2.9044 1.0929 2.1956 1.7750 2.3968 3.0449
H9 3.1206 4.2050 3.1876 2.0355 2.2023 1.0884 2.8493 2.3968 1.7750
H10 2.8928 3.9454 2.9044 2.0402 2.1956 1.0929 2.3968 3.0449 1.7750
Maximum atom distance is 4.2050Å 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 109.781 C1 O4 C6 109.781
O2 C1 O3 125.812 O2 C1 O4 125.812
O3 C1 O4 108.377 O3 C5 C6 103.905
O4 C6 C5 103.905
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O3 C5 H7 109.528 O3 C5 H8 109.634
O4 C6 H9 109.528 O4 C6 H10 109.634
C5 C6 H9 112.771 C5 C6 H10 111.951
C6 C5 H7 112.771 C6 C5 H8 111.951
H7 C5 H8 108.923 H9 C6 H10 108.923

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