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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

B97D3/6-311+G(3df,2p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.1519 -0.7438 0.0000   -0.4860 -0.5831 0.0000
C2 0.0000 0.7212 0.0000   0.5633 0.4505 0.0000
C3 1.2151 1.2851 0.0000   0.2448 1.7516 0.0000
O4 -1.2182 -1.3261 0.0000   -0.2748 -1.7796 0.0000
H5 0.8124 -1.3082 0.0000   -1.5291 -0.1826 0.0000
H6 -0.9150 1.3097 0.0000   1.5944 0.1034 0.0000
H7 1.3559 2.3617 0.0000   0.9976 2.5340 0.0000
H8 2.1133 0.6700 0.0000   -0.7967 2.0689 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8
C1 1.4729 2.4464 1.2150 1.1173 2.1908 3.4522 2.6702
C2 1.4729 1.3395 2.3823 2.1860 1.0879 2.1283 2.1140
C3 2.4464 1.3395 3.5692 2.6244 2.1302 1.0858 1.0887
O4 1.2150 2.3823 3.5692 2.0307 2.6532 4.4973 3.8838
H5 1.1173 2.1860 2.6244 2.0307 3.1365 3.7100 2.3676
H6 2.1908 1.0879 2.1302 2.6532 3.1365 2.5028 3.0952
H7 3.4522 2.1283 1.0858 4.4973 3.7100 2.5028 1.8536
H8 2.6702 2.1140 1.0887 3.8838 2.3676 3.0952 1.8536
Maximum atom distance is 4.4973Å 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 120.813 C2 C1 O4 124.553
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 116.830 C2 C1 H5 114.425
C2 C3 H7 122.350 C2 C3 H8 120.701
C3 C2 H6 122.358 O4 C1 H5 121.022
H7 C3 H8 116.949

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