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

M06-2X/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.1512 -0.7462 0.0000   -0.4849 -0.5870 0.0000
C2 0.0000 0.7244 0.0000   0.5630 0.4558 0.0000
C3 1.2124 1.2765 0.0000   0.2292 1.7455 0.0000
O4 -1.2158 -1.3166 0.0000   -0.2583 -1.7734 0.0000
H5 0.8059 -1.3115 0.0000   -1.5264 -0.1988 0.0000
H6 -0.9153 1.3096 0.0000   1.5938 0.1126 0.0000
H7 1.3619 2.3509 0.0000   0.9703 2.5377 0.0000
H8 2.1065 0.6562 0.0000   -0.8154 2.0502 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8
C1 1.4783 2.4394 1.2078 1.1116 2.1933 3.4469 2.6578
C2 1.4783 1.3322 2.3756 2.1896 1.0865 2.1214 2.1076
C3 2.4394 1.3322 3.5525 2.6197 2.1280 1.0848 1.0882
O4 1.2078 2.3756 3.5525 2.0217 2.6434 4.4827 3.8639
H5 1.1116 2.1896 2.6197 2.0217 3.1358 3.7044 2.3587
H6 2.1933 1.0865 2.1280 2.6434 3.1358 2.5040 3.0917
H7 3.4469 2.1214 1.0848 4.4827 3.7044 2.5040 1.8511
H8 2.6578 2.1076 1.0882 3.8639 2.3587 3.0917 1.8511
Maximum atom distance is 4.4827Å 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 120.353 C2 C1 O4 124.050
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 116.726 C2 C1 H5 114.698
C2 C3 H7 122.400 C2 C3 H8 120.767
C3 C2 H6 122.921 O4 C1 H5 121.252
H7 C3 H8 116.832

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