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/SDD


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.4232 0.0000   -0.1058 -0.4097 0.0000
N2 -1.0538 -0.4691 0.0000   1.1377 0.1907 0.0000
N3 1.2355 0.0160 0.0000   -1.2003 0.2934 0.0000
H4 -0.3322 1.4715 0.0000   -0.0463 -1.5079 0.0000
H5 -2.0126 -0.1581 0.0000   1.9882 -0.3503 0.0000
H6 -0.8487 -1.4599 0.0000   1.1868 1.2013 0.0000
H7 1.9218 0.7792 0.0000   -2.0556 -0.2738 0.0000
Atom - Atom Distances (Å)
  C1 N2 N3 H4 H5 H6 H7
C1 1.3809 1.3009 1.0998 2.0949 2.0655 1.9545
N2 1.3809 2.3402 2.0705 1.0080 1.0117 3.2269
N3 1.3009 2.3402 2.1392 3.2528 2.5539 1.0263
H4 1.0998 2.0705 2.1392 2.3408 2.9766 2.3579
H5 2.0949 1.0080 3.2528 2.3408 1.7463 4.0445
H6 2.0655 1.0117 2.5539 2.9766 1.7463 3.5622
H7 1.9545 3.2269 1.0263 2.3579 4.0445 3.5622
Maximum atom distance is 4.0445Å 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 121.508
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N2 H5 121.768 C1 N2 H6 118.558
C1 N3 H7 113.728 N2 C1 H4 112.674
N3 C1 H4 125.818 H5 N2 H6 119.673

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