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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

B3PW91/6-311G**


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 0.0000 1.2813   1.2813 0.0000 0.0000
N2 0.0000 0.0000 -1.2813   -1.2813 -0.0000 0.0000
C3 0.0000 1.3773 0.7795   0.7795 -1.3773 -0.0000
C4 1.1928 -0.6886 0.7795   0.7795 0.6886 1.1928
C5 -1.1928 -0.6886 0.7795   0.7795 0.6886 -1.1928
C6 0.0000 1.3773 -0.7795   -0.7795 -1.3773 -0.0000
C7 -1.1928 -0.6886 -0.7795   -0.7795 0.6886 -1.1928
C8 1.1928 -0.6886 -0.7795   -0.7795 0.6886 1.1928
H9 0.8818 1.8866 1.1822   1.1822 -1.8866 0.8818
H10 -0.8818 1.8866 1.1822   1.1822 -1.8866 -0.8818
H11 1.1929 -1.7069 1.1822   1.1822 1.7069 1.1929
H12 2.0747 -0.1796 1.1822   1.1822 0.1796 2.0747
H13 -2.0747 -0.1796 1.1822   1.1822 0.1796 -2.0747
H14 -1.1929 -1.7069 1.1822   1.1822 1.7069 -1.1929
H15 -0.8818 1.8866 -1.1822   -1.1822 -1.8866 -0.8818
H16 0.8818 1.8866 -1.1822   -1.1822 -1.8866 0.8818
H17 -1.1929 -1.7069 -1.1822   -1.1822 1.7069 -1.1929
H18 -2.0747 -0.1796 -1.1822   -1.1822 0.1796 -2.0747
H19 2.0747 -0.1796 -1.1822   -1.1822 0.1796 2.0747
H20 1.1929 -1.7069 -1.1822   -1.1822 1.7069 1.1929
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 2.5626 1.4658 1.4658 1.4658 2.4786 2.4786 2.4786 2.0848 2.0848 2.0848 2.0848 2.0848 2.0848 3.2257 3.2257 3.2257 3.2257 3.2257 3.2257
N2 2.5626 2.4786 2.4786 2.4786 1.4658 1.4658 1.4658 3.2257 3.2257 3.2257 3.2257 3.2257 3.2257 2.0848 2.0848 2.0848 2.0848 2.0848 2.0848
C3 1.4658 2.4786 2.3855 2.3855 1.5590 2.8497 2.8497 1.0950 1.0950 3.3313 2.6250 2.6250 3.3313 2.2102 2.2102 3.8449 3.2521 3.2521 3.8449
C4 1.4658 2.4786 2.3855 2.3855 2.8497 2.8497 1.5590 2.6250 3.3313 1.0950 1.0950 3.3313 2.6250 3.8449 3.2521 3.2521 3.8449 2.2102 2.2102
C5 1.4658 2.4786 2.3855 2.3855 2.8497 1.5590 2.8497 3.3313 2.6250 2.6250 3.3313 1.0950 1.0950 3.2521 3.8449 2.2102 2.2102 3.8449 3.2521
C6 2.4786 1.4658 1.5590 2.8497 2.8497 2.3855 2.3855 2.2102 2.2102 3.8449 3.2521 3.2521 3.8449 1.0950 1.0950 3.3313 2.6250 2.6250 3.3313
C7 2.4786 1.4658 2.8497 2.8497 1.5590 2.3855 2.3855 3.8449 3.2521 3.2521 3.8449 2.2102 2.2102 2.6250 3.3313 1.0950 1.0950 3.3313 2.6250
C8 2.4786 1.4658 2.8497 1.5590 2.8497 2.3855 2.3855 3.2521 3.8449 2.2102 2.2102 3.8449 3.2521 3.3313 2.6250 2.6250 3.3313 1.0950 1.0950
H9 2.0848 3.2257 1.0950 2.6250 3.3313 2.2102 3.8449 3.2521 1.7636 3.6069 2.3858 3.6069 4.1494 2.9496 2.3643 4.7757 4.3128 3.3589 4.3128
H10 2.0848 3.2257 1.0950 3.3313 2.6250 2.2102 3.2521 3.8449 1.7636 4.1494 3.6069 2.3858 3.6069 2.3643 2.9496 4.3128 3.3589 4.3128 4.7757
H11 2.0848 3.2257 3.3313 1.0950 2.6250 3.8449 3.2521 2.2102 3.6069 4.1494 1.7636 3.6069 2.3858 4.7757 4.3128 3.3589 4.3128 2.9496 2.3643
H12 2.0848 3.2257 2.6250 1.0950 3.3313 3.2521 3.8449 2.2102 2.3858 3.6069 1.7636 4.1494 3.6069 4.3128 3.3589 4.3128 4.7757 2.3643 2.9496
H13 2.0848 3.2257 2.6250 3.3313 1.0950 3.2521 2.2102 3.8449 3.6069 2.3858 3.6069 4.1494 1.7636 3.3589 4.3128 2.9496 2.3643 4.7757 4.3128
H14 2.0848 3.2257 3.3313 2.6250 1.0950 3.8449 2.2102 3.2521 4.1494 3.6069 2.3858 3.6069 1.7636 4.3128 4.7757 2.3643 2.9496 4.3128 3.3589
H15 3.2257 2.0848 2.2102 3.8449 3.2521 1.0950 2.6250 3.3313 2.9496 2.3643 4.7757 4.3128 3.3589 4.3128 1.7636 3.6069 2.3858 3.6069 4.1494
H16 3.2257 2.0848 2.2102 3.2521 3.8449 1.0950 3.3313 2.6250 2.3643 2.9496 4.3128 3.3589 4.3128 4.7757 1.7636 4.1494 3.6069 2.3858 3.6069
H17 3.2257 2.0848 3.8449 3.2521 2.2102 3.3313 1.0950 2.6250 4.7757 4.3128 3.3589 4.3128 2.9496 2.3643 3.6069 4.1494 1.7636 3.6069 2.3858
H18 3.2257 2.0848 3.2521 3.8449 2.2102 2.6250 1.0950 3.3313 4.3128 3.3589 4.3128 4.7757 2.3643 2.9496 2.3858 3.6069 1.7636 4.1494 3.6069
H19 3.2257 2.0848 3.2521 2.2102 3.8449 2.6250 3.3313 1.0950 3.3589 4.3128 2.9496 2.3643 4.7757 4.3128 3.6069 2.3858 3.6069 4.1494 1.7636
H20 3.2257 2.0848 3.8449 2.2102 3.2521 3.3313 2.6250 1.0950 4.3128 4.7757 2.3643 2.9496 4.3128 3.3589 4.1494 3.6069 2.3858 3.6069 1.7636
Maximum atom distance is 4.7757Å between atoms H12 and H18.
picture of Triethylenediamine
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 C6 110.019 N1 C4 C8 110.019
N1 C5 C7 110.019 N2 C6 C3 110.019
N2 C7 C5 110.019 N2 C8 C4 110.019
C3 N1 C4 108.918 C3 N1 C5 108.918
C4 N1 C5 108.918 C6 N2 C7 108.918
C6 N2 C8 108.918 C7 N2 C8 108.918
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 H9 108.125 N1 C3 H10 108.125
N1 C4 H11 108.125 N1 C4 H12 108.125
N1 C5 H13 108.125 N1 C5 H14 108.125
N2 C6 H15 108.125 N2 C6 H16 108.125
N2 C7 H17 108.125 N2 C7 H18 108.125
N2 C8 H19 108.125 N2 C8 H20 108.125
C3 C6 H15 111.576 C3 C6 H16 111.576
C4 C8 H19 111.576 C4 C8 H20 111.576
C5 C6 H15 101.612 C5 C6 H16 151.090
C6 C3 H9 111.576 C6 C3 H10 111.576
C7 C5 H13 111.576 C7 C5 H14 111.576
C8 C4 H11 111.576 C8 C4 H12 111.576
H9 C3 H10 107.273 H11 C4 H12 107.273
H13 C5 H14 107.273 H15 C6 H16 107.273
H17 C7 H18 107.273 H19 C8 H20 107.273

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