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

B3LYP/CEP-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.1617 -0.7513 0.0000   -0.6819 0.3545 0.0000
C2 0.0000 0.7349 0.0000   0.5661 -0.4685 0.0000
C3 1.2508 1.2824 0.0000   1.7854 0.1459 0.0000
O4 -1.2471 -1.3283 0.0000   -1.8184 -0.1139 0.0000
H5 0.7983 -1.3286 0.0000   -0.5146 1.4620 0.0000
H6 -0.9107 1.3425 0.0000   0.4536 -1.5575 0.0000
H7 1.4088 2.3667 0.0000   2.7214 -0.4236 0.0000
H8 2.1461 0.6498 0.0000   1.8689 1.2391 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8
C1 1.4950 2.4761 1.2292 1.1202 2.2238 3.4912 2.6998
C2 1.4950 1.3654 2.4108 2.2125 1.0948 2.1558 2.1478
C3 2.4761 1.3654 3.6132 2.6500 2.1623 1.0957 1.0963
O4 1.2292 2.4108 3.6132 2.0454 2.6919 4.5504 3.9276
H5 1.1202 2.2125 2.6500 2.0454 3.1710 3.7454 2.3939
H6 2.2238 1.0948 2.1623 2.6919 3.1710 2.5355 3.1343
H7 3.4912 2.1558 1.0957 4.5504 3.7454 2.5355 1.8685
H8 2.6998 2.1478 1.0963 3.9276 2.3939 3.1343 1.8685
Maximum atom distance is 4.5504Å 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 119.852 C2 C1 O4 124.202
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 117.503 C2 C1 H5 114.813
C2 C3 H7 121.934 C2 C3 H8 121.111
C3 C2 H6 122.646 O4 C1 H5 120.985
H7 C3 H8 116.955

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