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

CCD/6-31G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.1297 -0.7610 0.0000   -0.5163 -0.5739 0.0000
C2 0.0000 0.7209 0.0000   0.5653 0.4473 0.0000
C3 1.2106 1.3263 0.0000   0.2889 1.7724 0.0000
O4 -1.2289 -1.3539 0.0000   -0.2993 -1.8038 0.0000
H5 0.8175 -1.3377 0.0000   -1.5563 -0.1889 0.0000
H6 -0.9334 1.2912 0.0000   1.5917 0.0691 0.0000
H7 1.3202 2.4120 0.0000   1.0724 2.5320 0.0000
H8 2.1412 0.7491 0.0000   -0.7411 2.1439 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8
C1 1.4875 2.4806 1.2489 1.1090 2.2039 3.4886 2.7271
C2 1.4875 1.3536 2.4114 2.2150 1.0939 2.1455 2.1414
C3 2.4806 1.3536 3.6242 2.6929 2.1444 1.0912 1.0950
O4 1.2489 2.4114 3.6242 2.0464 2.6615 4.5476 3.9724
H5 1.1090 2.2150 2.6929 2.0464 3.1586 3.7833 2.4712
H6 2.2039 1.0939 2.1444 2.6615 3.1586 2.5170 3.1220
H7 3.4886 2.1455 1.0912 4.5476 3.7833 2.5170 1.8546
H8 2.7271 2.1414 1.0950 3.9724 2.4712 3.1220 1.8546
Maximum atom distance is 4.5476Å 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 121.573 C2 C1 O4 123.347
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 116.421 C2 C1 H5 116.332
C2 C3 H7 122.333 C2 C3 H8 121.617
C3 C2 H6 122.006 O4 C1 H5 120.321
H7 C3 H8 116.049

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