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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

B1B95/CEP-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.1665 -0.7466 0.0000   -0.4705 -0.6031 0.0000
C2 0.0000 0.7364 0.0000   0.5685 0.4681 0.0000
C3 1.2551 1.2705 0.0000   0.1829 1.7765 0.0000
O4 -1.2483 -1.3210 0.0000   -0.2261 -1.8033 0.0000
H5 0.7919 -1.3247 0.0000   -1.5260 -0.2308 0.0000
H6 -0.9052 1.3501 0.0000   1.6176 0.1595 0.0000
H7 1.4255 2.3523 0.0000   0.9096 2.5957 0.0000
H8 2.1429 0.6282 0.0000   -0.8773 2.0535 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8
C1 1.4923 2.4677 1.2248 1.1192 2.2230 3.4839 2.6876
C2 1.4923 1.3640 2.4065 2.2080 1.0936 2.1548 2.1456
C3 2.4677 1.3640 3.6031 2.6362 2.1617 1.0951 1.0958
O4 1.2248 2.4065 3.6031 2.0402 2.6930 4.5433 3.9114
H5 1.1192 2.2080 2.6362 2.0402 3.1677 3.7311 2.3747
H6 2.2230 1.0936 2.1617 2.6930 3.1677 2.5370 3.1324
H7 3.4839 2.1548 1.0951 4.5433 3.7311 2.5370 1.8673
H8 2.6876 2.1456 1.0958 3.9114 2.3747 3.1324 1.8673
Maximum atom distance is 4.5433Å 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 119.456 C2 C1 O4 124.370
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 117.729 C2 C1 H5 114.694
C2 C3 H7 122.006 C2 C3 H8 121.065
C3 C2 H6 122.815 O4 C1 H5 120.936
H7 C3 H8 116.929

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