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 NHCHNH2 (aminomethanimine) 1A C1

1910171554
InChI=1S/CH4N2/c2-1-3/h1H,(H3,2,3) INChIKey=PNKUSGQVOMIXLU-UHFFFAOYSA-N

B3LYP/3-21G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.4177 0.0000   0.0134 0.4175 -0.0002
N2 -1.0393 -0.4786 0.0000   1.0233 -0.5116 0.0159
N3 1.2240 0.0312 0.0000   -1.2223 0.0703 -0.0184
H4 -0.3573 1.4551 0.0000   0.4036 1.4429 0.0047
H5 -2.0037 -0.1804 0.0000   1.9966 -0.2444 0.0302
H6 -0.8200 -1.4681 0.0000   0.7725 -1.4936 0.0130
H7 1.8878 0.8189 0.0000   -1.8604 0.8789 -0.0288
Atom - Atom Distances (Å)
  C1 N2 N3 H4 H5 H6 H7
C1 1.3724 1.2836 1.0972 2.0910 2.0563 1.9300
N2 1.3724 2.3200 2.0504 1.0094 1.0135 3.2018
N3 1.2836 2.3200 2.1279 3.2346 2.5349 1.0301
H4 1.0972 2.0504 2.1279 2.3207 2.9596 2.3335
H5 2.0910 1.0094 3.2346 2.3207 1.7490 4.0177
H6 2.0563 1.0135 2.5349 2.9596 1.7490 3.5443
H7 1.9300 3.2018 1.0301 2.3335 4.0177 3.5443
Maximum atom distance is 4.0177Å between atoms H5 and H7.
picture of aminomethanimine
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C1 N3 121.701
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N2 H5 122.045 C1 N2 H6 118.276
C1 N3 H7 112.596 N2 C1 H4 111.770
N3 C1 H4 126.529 H5 N2 H6 119.679

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