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=

B2PLYP=FULLultrafine/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0623 0.7930 0.0000   0.7844 0.1322 0.0000
N2 0.0623 -0.5249 0.0000   -0.5284 0.0156 0.0000
H3 -1.0091 1.0839 0.0000   1.1689 -0.9093 0.0000
H4 -0.7489 -1.1476 0.0000   -1.0769 -0.8475 0.0000
H5 0.9482 -1.0197 0.0000   -1.0996 0.8542 0.0000
Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C1 1.3179 1.1102 2.1033 2.0176
N2 1.3179 1.9329 1.0227 1.0147
H3 1.1102 1.9329 2.2466 2.8733
H4 2.1033 1.0227 2.2466 1.7019
H5 2.0176 1.0147 2.8733 1.7019
Maximum atom distance is 2.8733Å 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 127.511 C1 N2 H5 119.185
N2 C1 H3 105.190 H4 N2 H5 113.304

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