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

M06-2X/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0898 -1.2442 0.0000   -0.0303 -0.0845 -1.2442
C2 0.0000 0.0599 0.0000   0.0000 0.0000 0.0599
N3 -0.0170 1.2789 0.0000   -0.0057 -0.0160 1.2789
H4 -0.1223 -1.7839 0.9350   0.8391 -0.4303 -1.7839
H5 -0.1223 -1.7839 -0.9350   -0.9215 0.2000 -1.7839
H6 0.9018 1.7212 0.0000   0.3040 0.8490 1.7212
Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6
C1 1.3071 2.5241 1.0801 1.0801 3.1268
C2 1.3071 1.2191 2.0709 2.0709 1.8904
N3 2.5241 1.2191 3.2041 3.2041 1.0197
H4 1.0801 2.0709 3.2041 1.8700 3.7695
H5 1.0801 2.0709 3.2041 1.8700 3.7695
H6 3.1268 1.8904 1.0197 3.7695 3.7695
Maximum atom distance is 3.7695Å 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 175.265
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H4 120.041 C2 C1 H5 120.041
C2 N3 H6 114.912 H4 C1 H5 119.916

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