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Geometry for C3H3N (acrylonitrile) 1A' CS

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

B2PLYP/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.5755 -0.5345 0.0000   -0.0372 -0.7845 0.0000
N2 -1.0718 -1.5838 0.0000   -0.5189 -1.8407 0.0000
C3 0.0000 0.7768 0.0000   0.5936 0.5011 0.0000
H4 -0.7062 1.5980 0.0000   1.6767 0.4912 0.0000
C5 1.3190 0.9815 0.0000   -0.1009 1.6410 0.0000
H6 2.0239 0.1605 0.0000   -1.1829 1.6500 0.0000
H7 1.7236 1.9853 0.0000   0.4052 2.5977 0.0000
Atom - Atom Distances (Å)
  C1 N2 C3 H4 C5 H6 H7
C1 1.1608 1.4320 2.1365 2.4264 2.6906 3.4110
N2 1.1608 2.5926 3.2028 3.5067 3.5533 4.5335
C3 1.4320 2.5926 1.0831 1.3348 2.1157 2.1050
H4 2.1365 3.2028 1.0831 2.1170 3.0855 2.4605
C5 2.4264 3.5067 1.3348 2.1170 1.0821 1.0823
H6 2.6906 3.5533 2.1157 3.0855 1.0821 1.8494
H7 3.4110 4.5335 2.1050 2.4605 1.0823 1.8494
Maximum atom distance is 4.5335Å 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 122.514 N2 C1 C3 178.379
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H4 115.612 C3 C5 H6 121.827
C3 C5 H7 120.770 H4 C3 C5 121.874
H6 C5 H7 117.403

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