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=

CCSD/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0634 0.7928 0.0000   0.7953 -0.0055 0.0000
N2 0.0634 -0.5263 0.0000   -0.5188 0.1087 0.0000
H3 -1.0130 1.0769 0.0000   0.9851 -1.1025 0.0000
H4 -0.7563 -1.1289 0.0000   -1.1902 -0.6557 0.0000
H5 0.9454 -1.0209 0.0000   -0.9352 1.0303 0.0000
Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C1 1.3190 1.1133 2.0892 2.0168
N2 1.3190 1.9310 1.0174 1.0113
H3 1.1133 1.9310 2.2207 2.8699
H4 2.0892 1.0174 2.2207 1.7052
H5 2.0168 1.0113 2.8699 1.7052
Maximum atom distance is 2.8699Å 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 126.324 C1 N2 H5 119.284
N2 C1 H3 104.788 H4 N2 H5 114.392

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