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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

wB97X-D/3-21G*


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.8825   0.8786 0.0836 0.0000
O2 0.0000 0.0000 2.0786   2.0693 0.1970 0.0000
O3 0.0000 1.1303 0.0619   -0.0455 1.1311 0.0000
O4 0.0000 -1.1303 0.0619   0.1688 -1.1194 0.0000
C5 0.2277 0.7358 -1.3180   -1.3818 0.6075 0.2277
C6 -0.2277 -0.7358 -1.3180   -1.2423 -0.8574 -0.2277
H7 -0.3534 1.3658 -1.9895   -2.1100 1.1711 -0.3534
H8 1.2923 0.8150 -1.5601   -1.6304 0.6634 1.2923
H9 0.3534 -1.3658 -1.9895   -1.8511 -1.5482 0.3534
H10 -1.2923 -0.8150 -1.5601   -1.4759 -0.9591 -1.2923
Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8 H9 H10
C1 1.1961 1.3968 1.3968 2.3314 2.3314 3.1999 2.8811 3.1999 2.8811
O2 1.1961 2.3119 2.3119 3.4828 3.4828 4.3058 3.9465 4.3058 3.9465
O3 1.3968 2.3119 2.2607 1.4531 2.3320 2.0949 2.0977 3.2502 2.8435
O4 1.3968 2.3119 2.2607 2.3320 1.4531 3.2502 2.8435 2.0949 2.0977
C5 2.3314 3.4828 1.4531 2.3320 1.5404 1.0888 1.0947 2.2098 2.1849
C6 2.3314 3.4828 2.3320 1.4531 1.5404 2.2098 2.1849 1.0888 1.0947
H7 3.1999 4.3058 2.0949 3.2502 1.0888 2.2098 1.7877 2.8215 2.4128
H8 2.8811 3.9465 2.0977 2.8435 1.0947 2.1849 1.7877 2.4128 3.0556
H9 3.1999 4.3058 3.2502 2.0949 2.2098 1.0888 2.8215 2.4128 1.7877
H10 2.8811 3.9465 2.8435 2.0977 2.1849 1.0947 2.4128 3.0556 1.7877
Maximum atom distance is 4.3058Å 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 109.764 C1 O4 C6 109.764
O2 C1 O3 125.980 O2 C1 O4 125.980
O3 C1 O4 108.041 O3 C5 C6 102.303
O4 C6 C5 102.303
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O3 C5 H7 110.179 O3 C5 H8 110.049
O4 C6 H9 110.179 O4 C6 H10 110.049
C5 C6 H9 113.266 C5 C6 H10 110.893
C6 C5 H7 113.266 C6 C5 H8 110.893
H7 C5 H8 109.918 H9 C6 H10 109.918

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