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Geometry for CH2CHCHO (Acrolein) 1A' CS trans

1910171554
InChI=1S/C3H4O/c1-2-3-4/h2-3H,1H2 INChIKey=HGINCPLSRVDWNT-UHFFFAOYSA-N

PBEPBE/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.1518 -0.7460 0.0000   -0.4990 -0.5749 0.0000
C2 0.0000 0.7222 0.0000   0.5726 0.4401 0.0000
C3 1.2176 1.2896 0.0000   0.2805 1.7512 0.0000
O4 -1.2219 -1.3300 0.0000   -0.3100 -1.7793 0.0000
H5 0.8228 -1.3072 0.0000   -1.5379 -0.1442 0.0000
H6 -0.9225 1.3104 0.0000   1.6011 0.0670 0.0000
H7 1.3591 2.3720 0.0000   1.0526 2.5230 0.0000
H8 2.1207 0.6702 0.0000   -0.7609 2.0899 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8
C1 1.4760 2.4533 1.2192 1.1246 2.1960 3.4647 2.6776
C2 1.4760 1.3433 2.3885 2.1899 1.0941 2.1375 2.1214
C3 2.4533 1.3433 3.5796 2.6266 2.1402 1.0916 1.0951
O4 1.2192 2.3885 3.5796 2.0448 2.6573 4.5129 3.8954
H5 1.1246 2.1899 2.6266 2.0448 3.1461 3.7181 2.3653
H6 2.1960 1.0941 2.1402 2.6573 3.1461 2.5165 3.1099
H7 3.4647 2.1375 1.0916 4.5129 3.7181 2.5165 1.8645
H8 2.6776 2.1214 1.0951 3.8954 2.3653 3.1099 1.8645
Maximum atom distance is 4.5129Å between atoms O4 and H7.
picture of Acrolein
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 120.884 C2 C1 O4 124.526
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 116.620 C2 C1 H5 114.038
C2 C3 H7 122.430 C2 C3 H8 120.573
C3 C2 H6 122.496 O4 C1 H5 121.436
H7 C3 H8 116.998

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