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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

B1B95/6-311G*


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.8554   0.8554 0.0000 0.0000
O2 0.0000 0.0000 2.0311   2.0311 0.0000 0.0000
O3 0.0000 1.1225 0.0458   0.0458 1.1183 -0.0966
O4 0.0000 -1.1225 0.0458   0.0458 -1.1183 0.0966
C5 0.2043 0.7345 -1.2670   -1.2670 0.7493 0.1403
C6 -0.2043 -0.7345 -1.2670   -1.2670 -0.7493 -0.1403
H7 -0.4036 1.3505 -1.9261   -1.9261 1.3107 -0.5184
H8 1.2581 0.8638 -1.5287   -1.5287 0.9689 1.1791
H9 0.4036 -1.3505 -1.9261   -1.9261 -1.3107 0.5184
H10 -1.2581 -0.8638 -1.5287   -1.5287 -0.9689 -1.1791
Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8 H9 H10
C1 1.1757 1.3840 1.3840 2.2551 2.2551 3.1182 2.8307 3.1182 2.8307
O2 1.1757 2.2807 2.2807 3.3850 3.3850 4.2007 3.8731 4.2007 3.8731
O3 1.3840 2.2807 2.2450 1.3840 2.2833 2.0256 2.0320 3.1885 2.8297
O4 1.3840 2.2807 2.2450 2.2833 1.3840 3.1885 2.8297 2.0256 2.0320
C5 2.2551 3.3850 1.3840 2.2833 1.5247 1.0879 1.0935 2.1957 2.1821
C6 2.2551 3.3850 2.2833 1.3840 1.5247 2.1957 2.1821 1.0879 1.0935
H7 3.1182 4.2007 2.0256 3.1885 1.0879 2.1957 1.7765 2.8190 2.4064
H8 2.8307 3.8731 2.0320 2.8297 1.0935 2.1821 1.7765 2.4064 3.0522
H9 3.1182 4.2007 3.1885 2.0256 2.1957 1.0879 2.8190 2.4064 1.7765
H10 2.8307 3.8731 2.8297 2.0320 2.1821 1.0935 2.4064 3.0522 1.7765
Maximum atom distance is 4.2007Å 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 109.114 C1 O4 C6 109.114
O2 C1 O3 125.802 O2 C1 O4 125.802
O3 C1 O4 108.396 O3 C5 C6 103.329
O4 C6 C5 103.329
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O3 C5 H7 109.477 O3 C5 H8 109.646
O4 C6 H9 109.477 O4 C6 H10 109.646
C5 C6 H9 113.312 C5 C6 H10 111.851
C6 C5 H7 113.312 C6 C5 H8 111.851
H7 C5 H8 109.058 H9 C6 H10 109.058

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