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Geometry for (acrylonitrile) 1A' CS

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

MP2/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.7831 0.0000   0.6004 0.5028 0.0000
N2 -0.4700 1.8687 0.0000   1.7345 0.8394 0.0000
C3 0.5863 -0.5258 0.0000   -0.7796 0.1119 0.0000
H4 1.6671 -0.5720 0.0000   -1.5089 0.9109 0.0000
C5 -0.1603 -1.6402 0.0000   -1.1546 -1.1760 0.0000
H6 -1.2397 -1.5973 0.0000   -0.4287 -1.9760 0.0000
H7 0.3070 -2.6136 0.0000   -2.2009 -1.4426 0.0000
Atom - Atom Distances (Å)
  C1 N2 C3 H4 C5 H6 H7
C1 1.1830 1.4342 2.1484 2.4286 2.6838 3.4105
N2 1.1830 2.6172 3.2441 3.5226 3.5504 4.5491
C3 1.4342 2.6172 1.0818 1.3414 2.1171 2.1063
H4 2.1484 3.2441 1.0818 2.1167 3.0823 2.4531
C5 2.4286 3.5226 1.3414 2.1167 1.0803 1.0797
H6 2.6838 3.5504 2.1171 3.0823 1.0803 1.8508
H7 3.4105 4.5491 2.1063 2.4531 1.0797 1.8508
Maximum atom distance is 4.5491Å 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 122.051 N2 C1 C3 179.283
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H4 116.576 C3 C5 H6 121.542
C3 C5 H7 120.531 H4 C3 C5 121.373
H6 C5 H7 117.927

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