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

MP2=FULL/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -1.4462 0.7094 0.0000   1.5502 0.4380 0.0000
C2 0.0000 0.8266 0.0000   0.5521 -0.6152 0.0000
C3 0.7198 -0.4470 0.0000   -0.8342 -0.1481 0.0000
N4 1.2435 -1.4889 0.0000   -1.9199 0.2775 0.0000
H5 -1.7555 0.1936 0.8113   1.4357 1.0285 0.8113
H6 -1.7555 0.1936 -0.8113   1.4357 1.0285 -0.8113
H7 0.3057 1.3957 0.8733   0.7047 -1.2429 0.8733
H8 0.3057 1.3957 -0.8733   0.7047 -1.2429 -0.8733
Atom - Atom Distances (Å)
  N1 C2 C3 N4 H5 H6 H7 H8
N1 1.4510 2.4554 3.4738 1.0099 1.0099 2.0743 2.0743
C2 1.4510 1.4629 2.6283 2.0348 2.0348 1.0862 1.0862
C3 2.4554 1.4629 1.1661 2.6824 2.6824 2.0807 2.0807
N4 3.4738 2.6283 1.1661 3.5331 3.5331 3.1564 3.1564
H5 1.0099 2.0348 2.6824 3.5331 1.6226 2.3869 2.9208
H6 1.0099 2.0348 2.6824 3.5331 1.6226 2.9208 2.3869
H7 2.0743 1.0862 2.0807 3.1564 2.3869 2.9208 1.7465
H8 2.0743 1.0862 2.0807 3.1564 2.9208 2.3869 1.7465
Maximum atom distance is 3.5331Å 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 114.841 C2 C3 N4 177.210
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H7 108.834 N1 C2 H8 108.834
C2 N1 H5 110.270 C2 N1 H6 110.270
C3 C2 H7 108.519 C3 C2 H8 108.519
H5 N1 H6 106.899 H7 C2 H8 107.016

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