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Geometry for (acrylonitrile) 1A' CS

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

MP3=FULL/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.5632 -0.5487 0.0000   -0.0545 -0.7845 0.0000
N2 -1.0841 -1.5853 0.0000   -0.5087 -1.8520 0.0000
C3 0.0000 0.7792 0.0000   0.5945 0.5037 0.0000
H4 -0.7106 1.5921 0.0000   1.6741 0.4871 0.0000
C5 1.3219 0.9915 0.0000   -0.0981 1.6495 0.0000
H6 2.0311 0.1781 0.0000   -1.1771 1.6648 0.0000
H7 1.7166 1.9951 0.0000   0.4125 2.5994 0.0000
Atom - Atom Distances (Å)
  C1 N2 C3 H4 C5 H6 H7
C1 1.1601 1.4425 2.1459 2.4343 2.6942 3.4159
N2 1.1601 2.6012 3.1993 3.5254 3.5797 4.5457
C3 1.4425 2.6012 1.0797 1.3388 2.1181 2.1036
H4 2.1459 3.1993 1.0797 2.1194 3.0848 2.4604
C5 2.4343 3.5254 1.3388 2.1194 1.0791 1.0784
H6 2.6942 3.5797 2.1181 3.0848 1.0791 1.8440
H7 3.4159 4.5457 2.1036 2.4604 1.0784 1.8440
Maximum atom distance is 4.5457Å 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 122.105 N2 C1 C3 176.305
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H4 115.857 C3 C5 H6 121.964
C3 C5 H7 120.592 H4 C3 C5 122.037
H6 C5 H7 117.444

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