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

MP2=FULL/6-31G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.4263 0.0000   0.0130 0.4261 0.0002
N2 -1.0557 -0.4635 0.0000   1.0411 -0.4954 0.0047
N3 1.2365 0.0059 0.0000   -1.2358 0.0436 -0.0058
H4 -0.3147 1.4781 0.0000   0.3596 1.4679 0.0022
H5 -2.0140 -0.1568 0.0000   2.0083 -0.2181 0.0094
H6 -0.8518 -1.4531 0.0000   0.8072 -1.4783 0.0033
H7 1.9146 0.7772 0.0000   -1.8901 0.8351 -0.0086
Atom - Atom Distances (Å)
  C1 N2 N3 H4 H5 H6 H7
C1 1.3806 1.3060 1.0979 2.0967 2.0634 1.9465
N2 1.3806 2.3398 2.0782 1.0062 1.0104 3.2190
N3 1.3060 2.3398 2.1386 3.2546 2.5475 1.0270
H4 1.0979 2.0782 2.1386 2.3581 2.9800 2.3370
H5 2.0967 1.0062 3.2546 2.3581 1.7410 4.0381
H6 2.0634 1.0104 2.5475 2.9800 1.7410 3.5535
H7 1.9465 3.2190 1.0270 2.3370 4.0381 3.5535
Maximum atom distance is 4.0381Å 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 121.099
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N2 H5 122.130 C1 N2 H6 118.485
C1 N3 H7 112.547 N2 C1 H4 113.468
N3 C1 H4 125.433 H5 N2 H6 119.384

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