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

wB97X-D/6-311G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.1216 0.4165 0.0020   0.1084 0.4201 0.0057
N2 -1.1450 -0.1705 0.0142   -1.1392 -0.2064 -0.0025
N3 1.1561 -0.3282 -0.0110   1.1659 -0.2917 0.0033
H4 0.1614 1.4806 -0.0141   0.1150 1.4850 -0.0046
H5 -1.8941 0.4816 -0.0476   -1.9075 0.4222 -0.0713
H6 -1.0850 -1.1662 -0.0183   -1.0475 -1.1995 -0.0391
H7 2.0110 0.1958 0.0465   2.0030 0.2585 0.0751
Atom - Atom Distances (Å)
  C1 N2 N3 H4 H5 H6 H7
C1 1.3960 1.2747 1.0650 2.0173 1.9903 1.9028
N2 1.3960 2.3066 2.1056 0.9951 0.9981 3.1773
N3 1.2747 2.3066 2.0642 3.1560 2.3927 1.0043
H4 1.0650 2.1056 2.0642 2.2856 2.9256 2.2528
H5 2.0173 0.9951 3.1560 2.2856 1.8360 3.9166
H6 1.9903 0.9981 2.3927 2.9256 1.8360 3.3830
H7 1.9028 3.1773 1.0043 2.2528 3.9166 3.3830
Maximum atom distance is 3.9166Å 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 119.393
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N2 H5 114.013 C1 N2 H6 111.388
C1 N3 H7 112.672 N2 C1 H4 117.012
N3 C1 H4 123.585 H5 N2 H6 134.185

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