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=

PBEPBE/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.2103 -1.1651 0.0000   0.0299 0.2082 -1.1651
N2 0.0000 0.1014 0.0000   0.0000 0.0000 0.1014
C3 -0.3759 1.2683 0.0000   -0.0535 -0.3721 1.2683
H4 0.3007 -1.6947 0.9492   0.9824 0.1626 -1.6947
H5 0.3007 -1.6947 -0.9492   -0.8968 0.4327 -1.6947
H6 0.3923 2.0605 0.0000   0.0558 0.3883 2.0605
Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6
C1 1.2838 2.5030 1.0907 1.0907 3.2307
N2 1.2838 1.2260 2.0536 2.0536 1.9981
C3 2.5030 1.2260 3.1840 3.1840 1.1035
H4 1.0907 2.0536 3.1840 1.8985 3.8744
H5 1.0907 2.0536 3.1840 1.8985 3.8744
H6 3.2307 1.9981 1.1035 3.8744 3.8744
Maximum atom distance is 3.8744Å 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 171.573
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C1 H4 119.508 N2 C1 H5 119.508
N2 C3 H6 118.028 H4 C1 H5 120.984

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