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Geometry for C3H3N (acrylonitrile) 1A' CS

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

PBEPBEultrafine/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.5803 -0.5318 0.0000   -0.0326 -0.7864 0.0000
N2 -1.0825 -1.5961 0.0000   -0.5227 -1.8563 0.0000
C3 0.0000 0.7742 0.0000   0.5919 0.4989 0.0000
H4 -0.7070 1.6122 0.0000   1.6883 0.4985 0.0000
C5 1.3313 0.9893 0.0000   -0.1016 1.6555 0.0000
H6 2.0480 0.1633 0.0000   -1.1950 1.6712 0.0000
H7 1.7306 2.0070 0.0000   0.4192 2.6168 0.0000
Atom - Atom Distances (Å)
  C1 N2 C3 H4 C5 H6 H7
C1 1.1768 1.4291 2.1477 2.4429 2.7186 3.4331
N2 1.1768 2.6057 3.2302 3.5370 3.5910 4.5712
C3 1.4291 2.6057 1.0964 1.3485 2.1371 2.1249
H4 2.1477 3.2302 1.0964 2.1313 3.1127 2.4694
C5 2.4429 3.5370 1.3485 2.1313 1.0935 1.0933
H6 2.7186 3.5910 2.1371 3.1127 1.0935 1.8708
H7 3.4331 4.5712 2.1249 2.4694 1.0933 1.8708
Maximum atom distance is 4.5712Å 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 123.136 N2 C1 C3 178.696
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H4 115.892 C3 C5 H6 121.770
C3 C5 H7 120.602 H4 C3 C5 120.972
H6 C5 H7 117.628

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