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 N(CH3)3 (Trimethylamine) 1A1 C3V

1910171554
InChI=1S/C3H9N/c1-4(2)3/h1-3H3 INChIKey=GETQZCLCWQTVFV-UHFFFAOYSA-N

HSEh1PBE/3-21G


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 0.0000 0.3722   0.0000 0.0000 0.3722
C2 0.0000 1.3997 -0.0623   -0.8610 1.1036 -0.0623
C3 1.2122 -0.6999 -0.0623   1.3862 0.1938 -0.0623
C4 -1.2122 -0.6999 -0.0623   -0.5253 -1.2974 -0.0623
H5 0.0000 1.5122 -1.1651   -0.9302 1.1923 -1.1651
H6 1.3096 -0.7561 -1.1651   1.4976 0.2094 -1.1651
H7 -1.3096 -0.7561 -1.1651   -0.5675 -1.4017 -1.1651
H8 -0.8888 1.9016 0.3352   -1.8705 0.9526 0.3352
H9 0.8888 1.9016 0.3352   -0.4689 2.0461 0.3352
H10 2.0913 -0.1811 0.3352   1.7603 1.1436 0.3352
H11 1.2025 -1.7206 0.3352   2.0064 -0.6169 0.3352
H12 -1.2025 -1.7206 0.3352   0.1102 -2.0962 0.3352
H13 -2.0913 -0.1811 0.3352   -1.5375 -1.4291 0.3352
Atom - Atom Distances (Å)
  N1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13
N1 1.4656 1.4656 1.4656 2.1564 2.1564 2.1564 2.0994 2.0994 2.0994 2.0994 2.0994 2.0994
C2 1.4656 2.4244 2.4244 1.1085 2.7530 2.7530 1.0954 1.0954 2.6515 3.3675 3.3675 2.6515
C3 1.4656 2.4244 2.4244 2.7530 1.1085 2.7530 3.3675 2.6515 1.0954 1.0954 2.6515 3.3675
C4 1.4656 2.4244 2.4244 2.7530 2.7530 1.1085 2.6515 3.3675 3.3675 2.6515 1.0954 1.0954
H5 2.1564 1.1085 2.7530 2.7530 2.6192 2.6192 1.7868 1.7868 3.0808 3.7613 3.7613 3.0808
H6 2.1564 2.7530 1.1085 2.7530 2.6192 2.6192 3.7613 3.0808 1.7868 1.7868 3.0808 3.7613
H7 2.1564 2.7530 2.7530 1.1085 2.6192 2.6192 3.0808 3.7613 3.7613 3.0808 1.7868 1.7868
H8 2.0994 1.0954 3.3675 2.6515 1.7868 3.7613 3.0808 1.7776 3.6358 4.1826 3.6358 2.4049
H9 2.0994 1.0954 2.6515 3.3675 1.7868 3.0808 3.7613 1.7776 2.4049 3.6358 4.1826 3.6358
H10 2.0994 2.6515 1.0954 3.3675 3.0808 1.7868 3.7613 3.6358 2.4049 1.7776 3.6358 4.1826
H11 2.0994 3.3675 1.0954 2.6515 3.7613 1.7868 3.0808 4.1826 3.6358 1.7776 2.4049 3.6358
H12 2.0994 3.3675 2.6515 1.0954 3.7613 3.0808 1.7868 3.6358 4.1826 3.6358 2.4049 1.7776
H13 2.0994 2.6515 3.3675 1.0954 3.0808 3.7613 1.7868 2.4049 3.6358 4.1826 3.6358 1.7776
Maximum atom distance is 4.1826Å between atoms H10 and H13.
picture of Trimethylamine
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 N1 C3 111.603 C2 N1 C4 111.603
C3 N1 C4 111.603
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H5 113.068 N1 C2 H8 109.270
N1 C2 H9 109.270 N1 C3 H6 113.068
N1 C3 H10 109.270 N1 C3 H11 109.270
N1 C4 H7 113.068 N1 C4 H12 109.270
N1 C4 H13 109.270 H5 C2 H8 108.332
H5 C2 H9 108.332 H6 C3 H10 108.332
H6 C3 H11 108.332 H7 C4 H12 108.332
H7 C4 H13 108.332 H8 C2 H9 108.466
H10 C3 H11 108.466 H12 C4 H13 108.466

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