return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for NH2CH2CN (Aminoacetonitrile) 1A' CS

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

QCISD(T)=FULL/aug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -1.4662 0.7374 0.0000   1.5856 0.4235 0.0000
C2 0.0000 0.8415 0.0000   0.5593 -0.6288 0.0000
C3 0.7273 -0.4672 0.0000   -0.8539 -0.1343 0.0000
N4 1.2582 -1.5200 0.0000   -1.9503 0.2995 0.0000
H5 -1.7745 0.2057 0.8173   1.4626 1.0256 0.8173
H6 -1.7745 0.2057 -0.8173   1.4626 1.0256 -0.8173
H7 0.3205 1.4105 0.8884   0.6980 -1.2669 0.8884
H8 0.3205 1.4105 -0.8884   0.6980 -1.2669 -0.8884
Atom - Atom Distances (Å)
  N1 C2 C3 N4 H5 H6 H7 H8
N1 1.4698 2.5025 3.5381 1.0226 1.0226 2.1058 2.1058
C2 1.4698 1.4973 2.6758 2.0545 2.0545 1.1026 1.1026
C3 2.5025 1.4973 1.1791 2.7165 2.7165 2.1167 2.1167
N4 3.5381 2.6758 1.1791 3.5837 3.5837 3.2025 3.2025
H5 1.0226 2.0545 2.7165 3.5837 1.6345 2.4177 2.9580
H6 1.0226 2.0545 2.7165 3.5837 1.6345 2.9580 2.4177
H7 2.1058 1.1026 2.1167 3.2025 2.4177 2.9580 1.7768
H8 2.1058 1.1026 2.1167 3.2025 2.9580 2.4177 1.7768
Maximum atom distance is 3.5837Å 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 114.999 C2 C3 N4 177.701
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H7 109.057 N1 C2 H8 109.057
C2 N1 H5 109.729 C2 N1 H6 109.729
C3 C2 H7 108.051 C3 C2 H8 108.051
H5 N1 H6 106.112 H7 C2 H8 107.364

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