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

wB97X-D/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -1.4474 0.7330 0.0000   1.5674 0.4189 0.0000
C2 0.0000 0.8242 0.0000   0.5496 -0.6142 0.0000
C3 0.7193 -0.4720 0.0000   -0.8508 -0.1279 0.0000
N4 1.2488 -1.5022 0.0000   -1.9323 0.2867 0.0000
H5 -1.7898 0.2475 0.8209   1.4989 1.0090 0.8209
H6 -1.7898 0.2475 -0.8209   1.4989 1.0090 -0.8209
H7 0.3271 1.3882 0.8780   0.6819 -1.2526 0.8780
H8 0.3271 1.3882 -0.8780   0.6819 -1.2526 -0.8780
Atom - Atom Distances (Å)
  N1 C2 C3 N4 H5 H6 H7 H8
N1 1.4503 2.4792 3.5022 1.0133 1.0133 2.0855 2.0855
C2 1.4503 1.4824 2.6403 2.0518 2.0518 1.0936 1.0936
C3 2.4792 1.4824 1.1583 2.7362 2.7362 2.0940 2.0940
N4 3.5022 2.6403 1.1583 3.6012 3.6012 3.1583 3.1583
H5 1.0133 2.0518 2.7362 3.6012 1.6417 2.4054 2.9442
H6 1.0133 2.0518 2.7362 3.6012 1.6417 2.9442 2.4054
H7 2.0855 1.0936 2.0940 3.1583 2.4054 2.9442 1.7559
H8 2.0855 1.0936 2.0940 3.1583 2.9442 2.4054 1.7559
Maximum atom distance is 3.6012Å 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 115.424 C2 C3 N4 178.177
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H7 109.327 N1 C2 H8 109.327
C2 N1 H5 111.552 C2 N1 H6 111.552
C3 C2 H7 107.808 C3 C2 H8 107.808
H5 N1 H6 108.210 H7 C2 H8 106.800

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