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 H2CCNH (Ethenimine) 1A' CS

1910171554
InChI=1S/C2H3N/c1-2-3/h3H,1H2 INChIKey=ZUKSLMGYYPZZJD-UHFFFAOYSA-N

B1B95/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0158 -1.2457 0.0000   -1.2457 0.0000 -0.0149
C2 0.0000 0.0590 0.0000   0.0590 0.0000 0.0015
N3 -0.1276 1.2705 0.0000   1.2733 0.0000 -0.0963
H4 0.0299 -1.7884 0.9329   -1.7886 0.9329 -0.0142
H5 0.0299 -1.7884 -0.9329   -1.7886 -0.9329 -0.0142
H6 0.7389 1.8035 0.0000   1.7847 0.0000 0.7831
Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6
C1 1.3048 2.5203 1.0794 1.0794 3.1338
C2 1.3048 1.2182 2.0698 2.0698 1.8945
N3 2.5203 1.2182 3.2019 3.2019 1.0173
H4 1.0794 2.0698 3.2019 1.8658 3.7782
H5 1.0794 2.0698 3.2019 1.8658 3.7782
H6 3.1338 1.8945 1.0173 3.7782 3.7782
Maximum atom distance is 3.7782Å between atoms H4 and H6.
picture of Ethenimine
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 N3 174.680
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H4 120.194 C2 C1 H5 120.194
C2 N3 H6 115.581 H4 C1 H5 119.606

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