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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 -0.7862 0.0000   -0.7790 -0.1066 0.0000
N2 0.4540 -1.8714 0.0000   -1.9157 0.1961 0.0000
C3 -0.5816 0.5292 0.0000   0.6032 -0.5044 0.0000
H4 -1.6672 0.5709 0.0000   0.7916 -1.5744 0.0000
C5 0.1696 1.6412 0.0000   1.6030 0.3906 0.0000
H6 1.2540 1.6016 0.0000   1.4168 1.4596 0.0000
H7 -0.2933 2.6221 0.0000   2.6377 0.0649 0.0000
Atom - Atom Distances (Å)
  C1 N2 C3 H4 C5 H6 H7
C1 1.1763 1.4383 2.1497 2.4334 2.6971 3.4210
N2 1.1763 2.6144 3.2348 3.5241 3.5639 4.5552
C3 1.4383 2.6144 1.0864 1.3419 2.1259 2.1127
H4 2.1497 3.2348 1.0864 2.1259 3.0977 2.4688
C5 2.4334 3.5241 1.3419 2.1259 1.0851 1.0847
H6 2.6971 3.5639 2.1259 3.0977 1.0851 1.8536
H7 3.4210 4.5552 2.1127 2.4688 1.0847 1.8536
Maximum atom distance is 4.5552Å 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 122.110 N2 C1 C3 178.853
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H4 116.047 C3 C5 H6 121.949
C3 C5 H7 120.696 H4 C3 C5 121.843
H6 C5 H7 117.355

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