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Geometry for (acrylonitrile) 1A' CS

1910171554
InChI=1S/C3H3N/c1-2-3-4/h2H,1H2 INChIKey=NLHHRLWOUZZQLW-UHFFFAOYSA-N

MP2/CEP-31G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.8092 0.0000   0.6212 0.5186 0.0000
N2 -0.5011 1.9319 0.0000   1.8042 0.8534 0.0000
C3 0.6098 -0.5400 0.0000   -0.8053 0.1221 0.0000
H4 1.7086 -0.5814 0.0000   -1.5413 0.9390 0.0000
C5 -0.1569 -1.7005 0.0000   -1.2048 -1.2102 0.0000
H6 -1.2551 -1.6703 0.0000   -0.4779 -2.0339 0.0000
H7 0.3368 -2.6839 0.0000   -2.2762 -1.4615 0.0000
Atom - Atom Distances (Å)
  C1 N2 C3 H4 C5 H6 H7
C1 1.2295 1.4806 2.2030 2.5146 2.7790 3.5093
N2 1.2295 2.7101 3.3466 3.6487 3.6802 4.6913
C3 1.4806 2.7101 1.0996 1.3909 2.1807 2.1613
H4 2.2030 3.3466 1.0996 2.1754 3.1574 2.5105
C5 2.5146 3.6487 1.3909 2.1754 1.0986 1.1004
H6 2.7790 3.6802 2.1807 3.1574 1.0986 1.8872
H7 3.5093 4.6913 2.1613 2.5105 1.1004 1.8872
Maximum atom distance is 4.6913Å between atoms N2 and H7.
picture of acrylonitrile
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 C5 122.224 N2 C1 C3 179.729
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H4 116.483 C3 C5 H6 121.876
C3 C5 H7 119.890 H4 C3 C5 121.293
H6 C5 H7 118.235

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