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 CH2NH (Methanimine) 1A' CS

1910171554
InChI=1S/CH3N/c1-2/h2H,1H2 INChIKey=WDWDWGRYHDPSDS-UHFFFAOYSA-N

B97D3/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0562 0.5857 0.0000   0.5883 0.0101 0.0000
N2 0.0562 -0.6878 0.0000   -0.6813 0.1099 0.0000
H3 -0.8396 1.2296 0.0000   1.1600 -0.9334 0.0000
H4 1.0200 1.1100 0.0000   1.1865 0.9299 0.0000
H5 -0.9104 -1.0387 0.0000   -1.1069 -0.8262 0.0000
Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C1 1.2735 1.1032 1.0972 1.8902
N2 1.2735 2.1163 2.0399 1.0283
H3 1.1032 2.1163 1.8635 2.2694
H4 1.0972 2.0399 1.8635 2.8885
H5 1.8902 1.0283 2.2694 2.8885
Maximum atom distance is 2.8885Å between atoms H4 and H5.
picture of Methanimine
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N2 H5 109.954 N2 C1 H3 125.711
N2 C1 H4 118.544 H3 C1 H4 115.746

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