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

PBE1PBE/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0550 0.5895 0.0000   0.5837 0.0996 0.0000
N2 0.0550 -0.6858 0.0000   -0.6880 0.0028 0.0000
H3 -0.8271 1.2413 0.0000   1.3005 -0.7305 0.0000
H4 1.0132 1.1092 0.0000   1.0290 1.0945 0.0000
H5 -0.9017 -1.0871 0.0000   -1.0155 -0.9816 0.0000
Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C1 1.2753 1.0968 1.0900 1.9304
N2 1.2753 2.1194 2.0347 1.0375
H3 1.0968 2.1194 1.8450 2.3295
H4 1.0900 2.0347 1.8450 2.9138
H5 1.9304 1.0375 2.3295 2.9138
Maximum atom distance is 2.9138Å 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 112.755 N2 C1 H3 126.456
N2 C1 H4 118.472 H3 C1 H4 115.072

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