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 H2CNCH (methyleneaminomethylene) 1A' CS

1910171554
InChI=1S/C2H3N/c1-3-2/h1H,2H2 INChIKey=

MP2=FULL/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.1499 -1.1762 0.0000   -1.1857 0.0000 -0.0118
N2 0.0000 0.1059 0.0000   0.1049 0.0000 0.0144
C3 -0.2886 1.2699 0.0000   1.2974 0.0000 -0.1129
H4 0.1984 -1.6874 0.9436   -1.6987 0.9436 -0.0333
H5 0.1984 -1.6874 -0.9436   -1.6987 -0.9436 -0.0333
H6 0.4356 2.0713 0.0000   1.9926 0.0000 0.7137
Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6
C1 1.2909 2.4851 1.0743 1.0743 3.2601
N2 1.2909 1.1992 2.0361 2.0361 2.0130
C3 2.4851 1.1992 3.1422 3.1422 1.0801
H4 1.0743 2.0361 3.1422 1.8873 3.8826
H5 1.0743 2.0361 3.1422 1.8873 3.8826
H6 3.2601 2.0130 1.0801 3.8826 3.8826
Maximum atom distance is 3.8826Å between atoms H4 and H6.
picture of methyleneaminomethylene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N2 C3 172.742
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C1 H4 118.544 N2 C1 H5 118.544
N2 C3 H6 123.972 H4 C1 H5 122.897

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