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 CHNH2 (aminomethylene) 1A' CS

1910171554
InChI=1S/CH3N/c1-2/h1H,2H2 INChIKey=

wB97X-D/LANL2DZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0619 0.8016 0.0000   0.7929 0.1329 0.0000
N2 0.0619 -0.5378 0.0000   -0.5412 0.0139 0.0000
H3 -1.0105 1.1261 0.0000   1.2115 -0.9065 0.0000
H4 -0.7496 -1.1555 0.0000   -1.0843 -0.8493 0.0000
H5 0.9549 -1.0157 0.0000   -1.0965 0.8609 0.0000
Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C1 1.3394 1.1205 2.1187 2.0248
N2 1.3394 1.9796 1.0199 1.0128
H3 1.1205 1.9796 2.2965 2.9070
H4 2.1187 1.0199 2.2965 1.7103
H5 2.0248 1.0128 2.9070 1.7103
Maximum atom distance is 2.9070Å between atoms H3 and H5.
picture of aminomethylene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N2 H4 127.275 C1 N2 H5 118.153
N2 C1 H3 106.837 H4 N2 H5 114.572

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