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 CH3NH3 (methyl ammonium radical) 2A1 C3V

1910171554
InChI=1S/CH6N/c1-2/h1-2H3 INChIKey=LRGWETHRDQOAES-UHFFFAOYSA-N

PBEPBEultrafine/cc-pVDZ


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -0.8011   -0.8011 0.0000 0.0000
N2 0.0000 0.0000 0.7108   0.7108 0.0000 0.0000
H3 0.0000 -1.0553 -1.1341   -1.1341 -0.8479 0.6283
H4 -0.9139 0.5277 -1.1341   -1.1341 -0.1202 -1.0484
H5 0.9139 0.5277 -1.1341   -1.1341 0.9681 0.4201
H6 0.0000 1.0333 1.0776   1.0776 0.8302 -0.6152
H7 -0.8949 -0.5166 1.0776   1.0776 -0.9479 -0.4113
H8 0.8949 -0.5166 1.0776   1.0776 0.1177 1.0266
Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7 H8
C1 1.5119 1.1066 1.1066 1.1066 2.1441 2.1441 2.1441
N2 1.5119 2.1254 2.1254 2.1254 1.0965 1.0965 1.0965
H3 1.1066 2.1254 1.8279 1.8279 3.0421 2.4460 2.4460
H4 1.1066 2.1254 1.8279 1.8279 2.4460 2.4460 3.0421
H5 1.1066 2.1254 1.8279 1.8279 2.4460 3.0421 2.4460
H6 2.1441 1.0965 3.0421 2.4460 2.4460 1.7897 1.7897
H7 2.1441 1.0965 2.4460 2.4460 3.0421 1.7897 1.7897
H8 2.1441 1.0965 2.4460 3.0421 2.4460 1.7897 1.7897
Maximum atom distance is 3.0421Å between atoms H3 and H6.
picture of methyl ammonium radical
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 H6 109.544 C1 N2 H7 109.544
C1 N2 H8 109.544 N2 C1 H3 107.516
N2 C1 H4 107.516 N2 C1 H5 107.516
H3 C1 H4 111.353 H3 C1 H5 111.353
H4 C1 H5 111.353 H6 N2 H7 109.399
H6 N2 H8 109.399 H7 N2 H8 109.399

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