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 H2CNCH (methyleneaminomethylene) 1A' CS

1910171554
InChI=1S/C2H3N/c1-3-2/h1H,2H2 INChIKey=

mPW1PW91/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0894 -1.1704 0.0000   0.0403 0.0798 -1.1704
N2 0.0000 0.0992 0.0000   0.0000 0.0000 0.0992
C3 -0.2340 1.2918 0.0000   -0.1055 -0.2089 1.2918
H4 0.1256 -1.7007 0.9422   0.8976 -0.3128 -1.7007
H5 0.1256 -1.7007 -0.9422   -0.7843 0.5370 -1.7007
H6 0.6161 1.9787 0.0000   0.2779 0.5499 1.9787
Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6
C1 1.2727 2.4834 1.0818 1.0818 3.1928
N2 1.2727 1.2153 2.0355 2.0355 1.9779
C3 2.4834 1.2153 3.1579 3.1579 1.0929
H4 1.0818 2.0355 3.1579 1.8844 3.8297
H5 1.0818 2.0355 3.1579 1.8844 3.8297
H6 3.1928 1.9779 1.0929 3.8297 3.8297
Maximum atom distance is 3.8297Å between atoms H4 and H6.
picture of methyleneaminomethylene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N2 C3 172.928
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C1 H4 119.431 N2 C1 H5 119.431
N2 C3 H6 117.836 H4 C1 H5 121.137

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