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/6-31+G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.1194 0.3996 0.0001   0.1324 0.3955 0.0017
N2 1.1383 -0.1496 -0.0711   -1.1413 -0.1124 -0.0900
N3 -1.1744 -0.3355 0.0147   1.1624 -0.3737 0.0348
H4 -0.1168 1.4902 -0.0113   0.1657 1.4856 -0.0110
H5 1.9056 0.3941 0.2859   -1.8962 0.4567 0.2535
H6 1.1828 -1.1399 0.1193   -1.2213 -1.1003 0.1008
H7 -2.0025 0.2538 -0.0001   2.0095 0.1881 0.0332
Atom - Atom Distances (Å)
  C1 N2 N3 H4 H5 H6 H7
C1 1.3743 1.2859 1.0907 2.0451 2.0199 1.8887
N2 1.3743 2.3218 2.0660 1.0059 1.0094 3.1674
N3 1.2859 2.3218 2.1101 3.1769 2.4929 1.0164
H4 1.0907 2.0660 2.1101 2.3195 2.9366 2.2550
H5 2.0451 1.0059 3.1769 2.3195 1.7039 3.9211
H6 2.0199 1.0094 2.4929 2.9366 1.7039 3.4789
H7 1.8887 3.1674 1.0164 2.2550 3.9211 3.4789
Maximum atom distance is 3.9211Å 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 121.533
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N2 H5 117.625 C1 N2 H6 114.999
C1 N3 H7 109.684 N2 C1 H4 113.385
N3 C1 H4 125.006 H5 N2 H6 115.452

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