return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for CH2CHCHO (Acrolein) 1A' CS trans

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

PBE1PBE/STO-3G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.1308 -0.7660 0.0000   -0.5128 -0.5838 0.0000
C2 0.0000 0.7384 0.0000   0.5738 0.4648 0.0000
C3 1.1940 1.3389 0.0000   0.2888 1.7706 0.0000
O4 -1.2170 -1.3848 0.0000   -0.3100 -1.8173 0.0000
H5 0.8630 -1.2896 0.0000   -1.5453 -0.1412 0.0000
H6 -0.9325 1.3165 0.0000   1.6099 0.1041 0.0000
H7 1.3046 2.4283 0.0000   1.0657 2.5422 0.0000
H8 2.1214 0.7546 0.0000   -0.7490 2.1234 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8
C1 1.5101 2.4872 1.2500 1.1233 2.2314 3.5020 2.7175
C2 1.5101 1.3365 2.4472 2.2040 1.0971 2.1348 2.1214
C3 2.4872 1.3365 3.6375 2.6493 2.1266 1.0949 1.0961
O4 1.2500 2.4472 3.6375 2.0821 2.7162 4.5714 3.9650
H5 1.1233 2.2040 2.6493 2.0821 3.1647 3.7441 2.4005
H6 2.2314 1.0971 2.1266 2.7162 3.1647 2.4981 3.1051
H7 3.5020 2.1348 1.0949 4.5714 3.7441 2.4981 1.8623
H8 2.7175 2.1214 1.0961 3.9650 2.4005 3.1051 1.8623
Maximum atom distance is 4.5714Å 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 121.670 C2 C1 O4 124.643
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 116.824 C2 C1 H5 112.815
C2 C3 H7 122.494 C2 C3 H8 121.085
C3 C2 H6 121.506 O4 C1 H5 122.542
H7 C3 H8 116.420

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