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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

TPSSh/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.1524 -0.7438 0.0000   -0.4820 -0.5867 0.0000
C2 0.0000 0.7220 0.0000   0.5609 0.4545 0.0000
C3 1.2143 1.2820 0.0000   0.2316 1.7505 0.0000
O4 -1.2178 -1.3237 0.0000   -0.2618 -1.7795 0.0000
H5 0.8122 -1.3016 0.0000   -1.5226 -0.1884 0.0000
H6 -0.9146 1.3082 0.0000   1.5922 0.1130 0.0000
H7 1.3627 2.3566 0.0000   0.9731 2.5423 0.0000
H8 2.1106 0.6658 0.0000   -0.8115 2.0590 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8
C1 1.4737 2.4437 1.2130 1.1142 2.1890 3.4507 2.6661
C2 1.4737 1.3372 2.3807 2.1805 1.0863 2.1281 2.1114
C3 2.4437 1.3372 3.5644 2.6147 2.1290 1.0848 1.0878
O4 1.2130 2.3807 3.5644 2.0301 2.6493 4.4948 3.8777
H5 1.1142 2.1805 2.6147 2.0301 3.1293 3.6994 2.3572
H6 2.1890 1.0863 2.1290 2.6493 3.1293 2.5070 3.0927
H7 3.4507 2.1281 1.0848 4.4948 3.6994 2.5070 1.8489
H8 2.6661 2.1114 1.0878 3.8777 2.3572 3.0927 1.8489
Maximum atom distance is 4.4948Å 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 120.695 C2 C1 O4 124.497
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 116.723 C2 C1 H5 114.106
C2 C3 H7 122.621 C2 C3 H8 120.732
C3 C2 H6 122.582 O4 C1 H5 121.398
H7 C3 H8 116.647

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