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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

HSEh1PBE/daug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.1529 -0.7423 0.0000   -0.6724 0.3496 0.0000
C2 0.0000 0.7202 0.0000   0.5588 -0.4543 0.0000
C3 1.2175 1.2767 0.0000   1.7586 0.1393 0.0000
O4 -1.2194 -1.3173 0.0000   -1.7913 -0.1152 0.0000
H5 0.8066 -1.3134 0.0000   -0.5103 1.4544 0.0000
H6 -0.9157 1.3135 0.0000   0.4415 -1.5391 0.0000
H7 1.3624 2.3562 0.0000   2.6877 -0.4293 0.0000
H8 2.1144 0.6539 0.0000   1.8412 1.2281 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8
C1 1.4705 2.4401 1.2116 1.1166 2.1927 3.4491 2.6627
C2 1.4705 1.3386 2.3745 2.1878 1.0911 2.1290 2.1154
C3 2.4401 1.3386 3.5591 2.6225 2.1335 1.0892 1.0919
O4 1.2116 2.3745 3.5591 2.0260 2.6482 4.4900 3.8729
H5 1.1166 2.1878 2.6225 2.0260 3.1412 3.7115 2.3623
H6 2.1927 1.0911 2.1335 2.6482 3.1412 2.5054 3.1011
H7 3.4491 2.1290 1.0892 4.4900 3.7115 2.5054 1.8610
H8 2.6627 2.1154 1.0919 3.8729 2.3623 3.1011 1.8610
Maximum atom distance is 4.4900Å 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 120.530 C2 C1 O4 124.299
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 116.969 C2 C1 H5 114.796
C2 C3 H7 122.207 C2 C3 H8 120.663
C3 C2 H6 122.501 O4 C1 H5 120.904
H7 C3 H8 117.130

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