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 CH3NHCH3 (Dimethylamine) 1A' CS

1910171554
InChI=1S/C2H7N/c1-3-2/h3H,1-2H3 INChIKey=ROSDSFDQCJNGOL-UHFFFAOYSA-N

B3PW91/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0267 0.5824 0.0000   0.0715 0.5780 0.0267
H2 -0.7863 1.1879 0.0000   0.1457 1.1789 -0.7863
C3 0.0267 -0.2210 1.2074   1.1712 -0.3675 0.0267
C4 0.0267 -0.2210 -1.2074   -1.2254 -0.0712 0.0267
H5 -0.8024 -0.9499 1.2703   1.1442 -1.0985 -0.8024
H6 -0.8024 -0.9499 -1.2703   -1.3773 -0.7868 -0.8024
H7 0.9629 -0.7853 1.2704   1.1645 -0.9352 0.9629
H8 0.9629 -0.7853 -1.2704   -1.3571 -0.6235 0.9629
H9 -0.0214 0.4288 2.0852   2.1221 0.1697 -0.0214
H10 -0.0214 0.4288 -2.0852   -2.0168 0.6814 -0.0214
Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N1 1.0137 1.4503 1.4503 2.1562 2.1562 2.0883 2.0883 2.0914 2.0914
H2 1.0137 2.0258 2.0258 2.4867 2.4867 2.9269 2.9269 2.3472 2.3472
C3 1.4503 2.0258 2.4148 1.1057 2.7125 1.0948 2.7082 1.0932 3.3565
C4 1.4503 2.0258 2.4148 2.7125 1.1057 2.7082 1.0948 3.3565 1.0932
H5 2.1562 2.4867 1.1057 2.7125 2.5406 1.7729 3.0981 1.7818 3.7108
H6 2.1562 2.4867 2.7125 1.1057 2.5406 3.0981 1.7729 3.7108 1.7818
H7 2.0883 2.9269 1.0948 2.7082 1.7729 3.0981 2.5408 1.7626 3.7017
H8 2.0883 2.9269 2.7082 1.0948 3.0981 1.7729 2.5408 3.7017 1.7626
H9 2.0914 2.3472 1.0932 3.3565 1.7818 3.7108 1.7626 3.7017 4.1704
H10 2.0914 2.3472 3.3565 1.0932 3.7108 1.7818 3.7017 1.7626 4.1704
Maximum atom distance is 4.1704Å between atoms H9 and H10.
picture of Dimethylamine
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C3 N1 C4 112.717
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 H5 114.364 N1 C3 H7 109.476
N1 C3 H9 109.826 N1 C4 H6 114.364
N1 C4 H8 109.476 N1 C4 H10 109.826
H2 N1 C3 109.322 H2 N1 C4 109.322
H5 C3 H7 107.347 H5 C3 H9 108.249
H6 C4 H8 107.347 H6 C4 H10 108.249
H7 C3 H9 107.324 H8 C4 H10 107.324

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