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Geometry for (acrylonitrile) 1A' CS

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

B3LYP/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.5775 -0.5352 0.0000   -0.7815 -0.0964 0.0000
N2 -1.0648 -1.5812 0.0000   -1.8952 0.2056 0.0000
C3 0.0000 0.7692 0.0000   0.5880 -0.4959 0.0000
H4 -0.7044 1.5935 0.0000   0.7639 -1.5659 0.0000
C5 1.3148 0.9847 0.0000   1.6004 0.3701 0.0000
H6 2.0275 0.1702 0.0000   1.4373 1.4400 0.0000
H7 1.7070 1.9930 0.0000   2.6240 0.0198 0.0000
Atom - Atom Distances (Å)
  C1 N2 C3 H4 C5 H6 H7
C1 1.1539 1.4265 2.1325 2.4271 2.6988 3.4075
N2 1.1539 2.5803 3.1951 3.4994 3.5538 4.5230
C3 1.4265 2.5803 1.0843 1.3323 2.1141 2.1004
H4 2.1325 3.1951 1.0843 2.1090 3.0804 2.4443
C5 2.4271 3.4994 1.3323 2.1090 1.0823 1.0819
H6 2.6988 3.5538 2.1141 3.0804 1.0823 1.8507
H7 3.4075 4.5230 2.1004 2.4443 1.0819 1.8507
Maximum atom distance is 4.5230Å 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 123.189 N2 C1 C3 178.904
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H4 115.604 C3 C5 H6 121.880
C3 C5 H7 120.563 H4 C3 C5 121.207
H6 C5 H7 117.557

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