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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

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Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.1513 -0.7411 0.0000   -0.4801 -0.5845 0.0000
C2 0.0000 0.7211 0.0000   0.5598 0.4545 0.0000
C3 1.2131 1.2777 0.0000   0.2274 1.7471 0.0000
O4 -1.2164 -1.3200 0.0000   -0.2582 -1.7764 0.0000
H5 0.8057 -1.3055 0.0000   -1.5214 -0.1972 0.0000
H6 -0.9109 1.3099 0.0000   1.5910 0.1183 0.0000
H7 1.3596 2.3506 0.0000   0.9681 2.5370 0.0000
H8 2.1057 0.6595 0.0000   -0.8151 2.0505 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8
C1 1.4700 2.4366 1.2123 1.1110 2.1871 3.4411 2.6562
C2 1.4700 1.3347 2.3761 2.1808 1.0846 2.1222 2.1066
C3 2.4366 1.3347 3.5568 2.6151 2.1242 1.0829 1.0858
O4 1.2123 2.3761 3.5568 2.0222 2.6476 4.4844 3.8672
H5 1.1110 2.1808 2.6151 2.0222 3.1284 3.6978 2.3560
H6 2.1871 1.0846 2.1242 2.6476 3.1284 2.4976 3.0859
H7 3.4411 2.1222 1.0829 4.4844 3.6978 2.4976 1.8484
H8 2.6562 2.1066 1.0858 3.8672 2.3560 3.0859 1.8484
Maximum atom distance is 4.4844Å 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 120.552 C2 C1 O4 124.430
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 116.973 C2 C1 H5 114.622
C2 C3 H7 122.420 C2 C3 H8 120.647
C3 C2 H6 122.475 O4 C1 H5 120.948
H7 C3 H8 116.933

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