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Geometry for NH2CH2CN (Aminoacetonitrile) 1A' CS

1910171554
InChI=1S/C2H4N2/c3-1-2-4/h1,3H2 INChIKey=DFNYGALUNNFWKJ-UHFFFAOYSA-N

mPW1PW91/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -1.4471 0.7220 0.0000   1.5622 0.4183 0.0000
C2 0.0000 0.8240 0.0000   0.5461 -0.6171 0.0000
C3 0.7187 -0.4604 0.0000   -0.8434 -0.1315 0.0000
N4 1.2408 -1.4897 0.0000   -1.9165 0.2933 0.0000
H5 -1.7568 0.2011 0.8113   1.4488 1.0137 0.8113
H6 -1.7568 0.2011 -0.8113   1.4488 1.0137 -0.8113
H7 0.3224 1.3951 0.8755   0.6831 -1.2584 0.8755
H8 0.3224 1.3951 -0.8755   0.6831 -1.2584 -0.8755
Atom - Atom Distances (Å)
  N1 C2 C3 N4 H5 H6 H7 H8
N1 1.4507 2.4676 3.4809 1.0126 1.0126 2.0858 2.0858
C2 1.4507 1.4719 2.6255 2.0329 2.0329 1.0939 1.0939
C3 2.4676 1.4719 1.1541 2.6877 2.6877 2.0896 2.0896
N4 3.4809 2.6255 1.1541 3.5359 3.5359 3.1516 3.1516
H5 1.0126 2.0329 2.6877 3.5359 1.6225 2.3985 2.9315
H6 1.0126 2.0329 2.6877 3.5359 1.6225 2.9315 2.3985
H7 2.0858 1.0939 2.0896 3.1516 2.3985 2.9315 1.7509
H8 2.0858 1.0939 2.0896 3.1516 2.9315 2.3985 1.7509
Maximum atom distance is 3.5359Å between atoms N4 and H5.
picture of Aminoacetonitrile
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 C3 115.197 C2 C3 N4 177.666
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H7 109.313 N1 C2 H8 109.313
C2 N1 H5 109.952 C2 N1 H6 109.952
C3 C2 H7 108.161 C3 C2 H8 108.161
H5 N1 H6 106.479 H7 C2 H8 106.326

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