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

MP2=FULL/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0267 0.5866 0.0000   0.0000 0.5787 0.0999
H2 -0.7895 1.1929 0.0000   0.0000 1.2823 -0.6341
C3 0.0267 -0.2237 1.2057   1.2057 -0.2253 -0.0015
C4 0.0267 -0.2237 -1.2057   -1.2057 -0.2253 -0.0015
H5 -0.7987 -0.9549 1.2625   1.2625 -0.8475 -0.9119
H6 -0.7987 -0.9549 -1.2625   -1.2625 -0.8475 -0.9119
H7 0.9671 -0.7803 1.2597   1.2597 -0.8952 0.8619
H8 0.9671 -0.7803 -1.2597   -1.2597 -0.8952 0.8619
H9 -0.0273 0.4280 2.0813   2.0813 0.4281 0.0265
H10 -0.0273 0.4280 -2.0813   -2.0813 0.4281 0.0265
Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N1 1.0167 1.4527 1.4527 2.1567 2.1567 2.0832 2.0832 2.0880 2.0880
H2 1.0167 2.0314 2.0314 2.4913 2.4913 2.9268 2.9268 2.3447 2.3447
C3 1.4527 2.0314 2.4113 1.1041 2.7033 1.0941 2.6967 1.0929 3.3514
C4 1.4527 2.0314 2.4113 2.7033 1.1041 2.6967 1.0941 3.3514 1.0929
H5 2.1567 2.4913 1.1041 2.7033 2.5250 1.7744 3.0838 1.7826 3.6998
H6 2.1567 2.4913 2.7033 1.1041 2.5250 3.0838 1.7744 3.6998 1.7826
H7 2.0832 2.9268 1.0941 2.6967 1.7744 3.0838 2.5193 1.7675 3.6893
H8 2.0832 2.9268 2.6967 1.0941 3.0838 1.7744 2.5193 3.6893 1.7675
H9 2.0880 2.3447 1.0929 3.3514 1.7826 3.6998 1.7675 3.6893 4.1626
H10 2.0880 2.3447 3.3514 1.0929 3.6998 1.7826 3.6893 1.7675 4.1626
Maximum atom distance is 4.1626Å 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 112.189
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 H5 114.339 N1 C3 H7 108.948
N1 C3 H9 109.408 N1 C4 H6 114.339
N1 C4 H8 108.948 N1 C4 H10 109.408
H2 N1 C3 109.427 H2 N1 C4 109.427
H5 C3 H7 107.646 H5 C3 H9 108.466
H6 C4 H8 107.646 H6 C4 H10 108.466
H7 C3 H9 107.835 H8 C4 H10 107.835

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