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=

MP3/daug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0639 0.7933 0.0000   0.7843 0.1351 0.0000
N2 0.0639 -0.5289 0.0000   -0.5325 0.0160 0.0000
H3 -1.0153 1.0919 0.0000   1.1790 -0.9127 0.0000
H4 -0.7629 -1.1242 0.0000   -1.0509 -0.8611 0.0000
H5 0.9478 -1.0251 0.0000   -1.1064 0.8515 0.0000
Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C1 1.3222 1.1197 2.0882 2.0219
N2 1.3222 1.9472 1.0188 1.0137
H3 1.1197 1.9472 2.2305 2.8871
H4 2.0882 1.0188 2.2305 1.7135
H5 2.0219 1.0137 2.8871 1.7135
Maximum atom distance is 2.8871Å 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 125.758 C1 N2 H5 119.311
N2 C1 H3 105.469 H4 N2 H5 114.931

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