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Geometry for C6H12N2 (Triethylenediamine) 1A1' D3H

1910171554
InChI=1S/C6H12N2/c1-2-8-5-3-7(1)4-6-8/h1-6H2 INChIKey=IMNIMPAHZVJRPE-UHFFFAOYSA-N

BLYP/6-31G


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 0.0000 1.3042   0.0000 1.3042 0.0000
N2 0.0000 0.0000 -1.3042   0.0000 -1.3042 0.0000
C3 0.0000 1.4192 0.7919   1.4192 0.7919 0.0000
C4 1.2291 -0.7096 0.7919   -0.7096 0.7919 1.2291
C5 -1.2291 -0.7096 0.7919   -0.7096 0.7919 -1.2291
C6 0.0000 1.4192 -0.7919   1.4192 -0.7919 0.0000
C7 -1.2291 -0.7096 -0.7919   -0.7096 -0.7919 -1.2291
C8 1.2291 -0.7096 -0.7919   -0.7096 -0.7919 1.2291
H9 0.8927 1.9228 1.2000   1.9228 1.2000 0.8927
H10 -0.8927 1.9228 1.2000   1.9228 1.2000 -0.8927
H11 1.2189 -1.7345 1.2000   -1.7345 1.2000 1.2189
H12 2.1116 -0.1883 1.2000   -0.1883 1.2000 2.1116
H13 -2.1116 -0.1883 1.2000   -0.1883 1.2000 -2.1116
H14 -1.2189 -1.7345 1.2000   -1.7345 1.2000 -1.2189
H15 -0.8927 1.9228 -1.2000   1.9228 -1.2000 -0.8927
H16 0.8927 1.9228 -1.2000   1.9228 -1.2000 0.8927
H17 -1.2189 -1.7345 -1.2000   -1.7345 -1.2000 -1.2189
H18 -2.1116 -0.1883 -1.2000   -0.1883 -1.2000 -2.1116
H19 2.1116 -0.1883 -1.2000   -0.1883 -1.2000 2.1116
H20 1.2189 -1.7345 -1.2000   -1.7345 -1.2000 1.2189
Atom - Atom Distances (Å)
  N1 N2 C3 C4 C5 C6 C7 C8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18 H19 H20
N1 2.6084 1.5089 1.5089 1.5089 2.5313 2.5313 2.5313 2.1225 2.1225 2.1225 2.1225 2.1225 2.1225 3.2810 3.2810 3.2810 3.2810 3.2810 3.2810
N2 2.6084 2.5313 2.5313 2.5313 1.5089 1.5089 1.5089 3.2810 3.2810 3.2810 3.2810 3.2810 3.2810 2.1225 2.1225 2.1225 2.1225 2.1225 2.1225
C3 1.5089 2.5313 2.4582 2.4582 1.5837 2.9242 2.9242 1.1032 1.1032 3.4056 2.6851 2.6851 3.4056 2.2401 2.2401 3.9242 3.3182 3.3182 3.9242
C4 1.5089 2.5313 2.4582 2.4582 2.9242 2.9242 1.5837 2.6851 3.4056 1.1032 1.1032 3.4056 2.6851 3.9242 3.3182 3.3182 3.9242 2.2401 2.2401
C5 1.5089 2.5313 2.4582 2.4582 2.9242 1.5837 2.9242 3.4056 2.6851 2.6851 3.4056 1.1032 1.1032 3.3182 3.9242 2.2401 2.2401 3.9242 3.3182
C6 2.5313 1.5089 1.5837 2.9242 2.9242 2.4582 2.4582 2.2401 2.2401 3.9242 3.3182 3.3182 3.9242 1.1032 1.1032 3.4056 2.6851 2.6851 3.4056
C7 2.5313 1.5089 2.9242 2.9242 1.5837 2.4582 2.4582 3.9242 3.3182 3.3182 3.9242 2.2401 2.2401 2.6851 3.4056 1.1032 1.1032 3.4056 2.6851
C8 2.5313 1.5089 2.9242 1.5837 2.9242 2.4582 2.4582 3.3182 3.9242 2.2401 2.2401 3.9242 3.3182 3.4056 2.6851 2.6851 3.4056 1.1032 1.1032
H9 2.1225 3.2810 1.1032 2.6851 3.4056 2.2401 3.9242 3.3182 1.7854 3.6719 2.4378 3.6719 4.2232 2.9913 2.4000 4.8575 4.3867 3.4209 4.3867
H10 2.1225 3.2810 1.1032 3.4056 2.6851 2.2401 3.3182 3.9242 1.7854 4.2232 3.6719 2.4378 3.6719 2.4000 2.9913 4.3867 3.4209 4.3867 4.8575
H11 2.1225 3.2810 3.4056 1.1032 2.6851 3.9242 3.3182 2.2401 3.6719 4.2232 1.7854 3.6719 2.4378 4.8575 4.3867 3.4209 4.3867 2.9913 2.4000
H12 2.1225 3.2810 2.6851 1.1032 3.4056 3.3182 3.9242 2.2401 2.4378 3.6719 1.7854 4.2232 3.6719 4.3867 3.4209 4.3867 4.8575 2.4000 2.9913
H13 2.1225 3.2810 2.6851 3.4056 1.1032 3.3182 2.2401 3.9242 3.6719 2.4378 3.6719 4.2232 1.7854 3.4209 4.3867 2.9913 2.4000 4.8575 4.3867
H14 2.1225 3.2810 3.4056 2.6851 1.1032 3.9242 2.2401 3.3182 4.2232 3.6719 2.4378 3.6719 1.7854 4.3867 4.8575 2.4000 2.9913 4.3867 3.4209
H15 3.2810 2.1225 2.2401 3.9242 3.3182 1.1032 2.6851 3.4056 2.9913 2.4000 4.8575 4.3867 3.4209 4.3867 1.7854 3.6719 2.4378 3.6719 4.2232
H16 3.2810 2.1225 2.2401 3.3182 3.9242 1.1032 3.4056 2.6851 2.4000 2.9913 4.3867 3.4209 4.3867 4.8575 1.7854 4.2232 3.6719 2.4378 3.6719
H17 3.2810 2.1225 3.9242 3.3182 2.2401 3.4056 1.1032 2.6851 4.8575 4.3867 3.4209 4.3867 2.9913 2.4000 3.6719 4.2232 1.7854 3.6719 2.4378
H18 3.2810 2.1225 3.3182 3.9242 2.2401 2.6851 1.1032 3.4056 4.3867 3.4209 4.3867 4.8575 2.4000 2.9913 2.4378 3.6719 1.7854 4.2232 3.6719
H19 3.2810 2.1225 3.3182 2.2401 3.9242 2.6851 3.4056 1.1032 3.4209 4.3867 2.9913 2.4000 4.8575 4.3867 3.6719 2.4378 3.6719 4.2232 1.7854
H20 3.2810 2.1225 3.9242 2.2401 3.3182 3.4056 2.6851 1.1032 4.3867 4.8575 2.4000 2.9913 4.3867 3.4209 4.2232 3.6719 2.4378 3.6719 1.7854
Maximum atom distance is 4.8575Å between atoms H9 and H17.
picture of Triethylenediamine
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 C6 109.849 N1 C4 C8 109.849
N1 C5 C7 109.849 N2 C6 C3 109.849
N2 C7 C5 109.849 N2 C8 C4 109.849
C3 N1 C4 109.091 C3 N1 C5 109.091
C4 N1 C5 109.091 C6 N2 C7 109.091
C6 N2 C8 109.091 C7 N2 C8 109.091
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 H9 107.684 N1 C3 H10 107.684
N1 C4 H11 107.684 N1 C4 H12 107.684
N1 C5 H13 107.684 N1 C5 H14 107.684
N2 C6 H15 107.684 N2 C6 H16 107.684
N2 C7 H17 107.684 N2 C7 H18 107.684
N2 C8 H19 107.684 N2 C8 H20 107.684
C3 C6 H15 111.712 C3 C6 H16 111.712
C4 C8 H19 111.712 C4 C8 H20 111.712
C5 C6 H15 101.104 C5 C6 H16 150.786
C6 C3 H9 111.712 C6 C3 H10 111.712
C7 C5 H13 111.712 C7 C5 H14 111.712
C8 C4 H11 111.712 C8 C4 H12 111.712
H9 C3 H10 108.029 H11 C4 H12 108.029
H13 C5 H14 108.029 H15 C6 H16 108.029
H17 C7 H18 108.029 H19 C8 H20 108.029

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