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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

B3LYP/6-311+G(3df,2p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.1487 -0.7446 0.0000   -0.6741 0.3495 0.0000
C2 0.0000 0.7183 0.0000   0.5606 -0.4491 0.0000
C3 1.2051 1.2848 0.0000   1.7561 0.1371 0.0000
O4 -1.2092 -1.3223 0.0000   -1.7880 -0.1169 0.0000
H5 0.8064 -1.3096 0.0000   -0.5178 1.4482 0.0000
H6 -0.9144 1.2993 0.0000   0.4423 -1.5260 0.0000
H7 1.3387 2.3577 0.0000   2.6770 -0.4294 0.0000
H8 2.1046 0.6801 0.0000   1.8466 1.2172 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8
C1 1.4704 2.4395 1.2076 1.1098 2.1826 3.4405 2.6659
C2 1.4704 1.3316 2.3719 2.1824 1.0833 2.1166 2.1049
C3 2.4395 1.3316 3.5532 2.6249 2.1195 1.0812 1.0839
O4 1.2076 2.3719 3.5532 2.0157 2.6381 4.4760 3.8717
H5 1.1098 2.1824 2.6249 2.0157 3.1254 3.7058 2.3757
H6 2.1826 1.0833 2.1195 2.6381 3.1254 2.4893 3.0818
H7 3.4405 2.1166 1.0812 4.4760 3.7058 2.4893 1.8442
H8 2.6659 2.1049 1.0839 3.8717 2.3757 3.0818 1.8442
Maximum atom distance is 4.4760Å 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 120.982 C2 C1 O4 124.381
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 116.630 C2 C1 H5 114.803
C2 C3 H7 122.280 C2 C3 H8 120.908
C3 C2 H6 122.388 O4 C1 H5 120.816
H7 C3 H8 116.811

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