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 (protonated methylamine) 1A1 C3V

1910171554
InChI=1S/CH5N/c1-2/h2H2,1H3/p+1 INChIKey=BAVYZALUXZFZLV-UHFFFAOYSA-O

QCISD(T)/aug-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 -0.8061   -0.8061 0.0000 0.0000
N2 0.0000 0.0000 0.7143   0.7143 0.0000 0.0000
H3 0.0000 -1.0459 -1.1442   -1.1442 0.3217 -0.9952
H4 -0.9058 0.5229 -1.1442   -1.1442 -1.0227 0.2189
H5 0.9058 0.5229 -1.1442   -1.1442 0.7010 0.7762
H6 0.0000 0.9582 1.0896   1.0896 -0.2948 0.9117
H7 -0.8298 -0.4791 1.0896   1.0896 -0.6422 -0.7112
H8 0.8298 -0.4791 1.0896   1.0896 0.9370 -0.2006
Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7 H8
C1 1.5204 1.0992 1.0992 1.0992 2.1241 2.1241 2.1241
N2 1.5204 2.1326 2.1326 2.1326 1.0291 1.0291 1.0291
H3 1.0992 2.1326 1.8115 1.8115 3.0010 2.4494 2.4494
H4 1.0992 2.1326 1.8115 1.8115 2.4494 2.4494 3.0010
H5 1.0992 2.1326 1.8115 1.8115 2.4494 3.0010 2.4494
H6 2.1241 1.0291 3.0010 2.4494 2.4494 1.6597 1.6597
H7 2.1241 1.0291 2.4494 2.4494 3.0010 1.6597 1.6597
H8 2.1241 1.0291 2.4494 3.0010 2.4494 1.6597 1.6597
Maximum atom distance is 3.0010Å between atoms H4 and H8.
picture of protonated methylamine
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 111.390 C1 N2 H7 111.390
C1 N2 H8 111.390 N2 C1 H3 107.916
N2 C1 H4 107.916 N2 C1 H5 107.916
H3 C1 H4 110.981 H3 C1 H5 110.981
H4 C1 H5 110.981 H6 N2 H7 107.486
H6 N2 H8 107.486 H7 N2 H8 107.486

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