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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

QCISD/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 1.2916   0.0000 1.2916 0.0000
N2 0.0000 0.0000 -1.2916   0.0000 -1.2916 0.0000
C3 0.0000 1.3810 0.7790   1.3810 0.7790 0.0000
C4 1.1960 -0.6905 0.7790   -0.6905 0.7790 1.1960
C5 -1.1960 -0.6905 0.7790   -0.6905 0.7790 -1.1960
C6 0.0000 1.3810 -0.7790   1.3810 -0.7790 0.0000
C7 -1.1960 -0.6905 -0.7790   -0.6905 -0.7790 -1.1960
C8 1.1960 -0.6905 -0.7790   -0.6905 -0.7790 1.1960
H9 0.8846 1.8911 1.1840   1.8911 1.1840 0.8846
H10 -0.8846 1.8911 1.1840   1.8911 1.1840 -0.8846
H11 1.1955 -1.7116 1.1840   -1.7116 1.1840 1.1955
H12 2.0800 -0.1795 1.1840   -0.1795 1.1840 2.0800
H13 -2.0800 -0.1795 1.1840   -0.1795 1.1840 -2.0800
H14 -1.1955 -1.7116 1.1840   -1.7116 1.1840 -1.1955
H15 -0.8846 1.8911 -1.1840   1.8911 -1.1840 -0.8846
H16 0.8846 1.8911 -1.1840   1.8911 -1.1840 0.8846
H17 -1.1955 -1.7116 -1.1840   -1.7116 -1.1840 -1.1955
H18 -2.0800 -0.1795 -1.1840   -0.1795 -1.1840 -2.0800
H19 2.0800 -0.1795 -1.1840   -0.1795 -1.1840 2.0800
H20 1.1955 -1.7116 -1.1840   -1.7116 -1.1840 1.1955
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 2.5831 1.4731 1.4731 1.4731 2.4888 2.4888 2.4888 2.0905 2.0905 2.0905 2.0905 2.0905 2.0905 3.2384 3.2384 3.2384 3.2384 3.2384 3.2384
N2 2.5831 2.4888 2.4888 2.4888 1.4731 1.4731 1.4731 3.2384 3.2384 3.2384 3.2384 3.2384 3.2384 2.0905 2.0905 2.0905 2.0905 2.0905 2.0905
C3 1.4731 2.4888 2.3920 2.3920 1.5579 2.8546 2.8546 1.0985 1.0985 3.3403 2.6317 2.6317 3.3403 2.2126 2.2126 3.8531 3.2580 3.2580 3.8531
C4 1.4731 2.4888 2.3920 2.3920 2.8546 2.8546 1.5579 2.6317 3.3403 1.0985 1.0985 3.3403 2.6317 3.8531 3.2580 3.2580 3.8531 2.2126 2.2126
C5 1.4731 2.4888 2.3920 2.3920 2.8546 1.5579 2.8546 3.3403 2.6317 2.6317 3.3403 1.0985 1.0985 3.2580 3.8531 2.2126 2.2126 3.8531 3.2580
C6 2.4888 1.4731 1.5579 2.8546 2.8546 2.3920 2.3920 2.2126 2.2126 3.8531 3.2580 3.2580 3.8531 1.0985 1.0985 3.3403 2.6317 2.6317 3.3403
C7 2.4888 1.4731 2.8546 2.8546 1.5579 2.3920 2.3920 3.8531 3.2580 3.2580 3.8531 2.2126 2.2126 2.6317 3.3403 1.0985 1.0985 3.3403 2.6317
C8 2.4888 1.4731 2.8546 1.5579 2.8546 2.3920 2.3920 3.2580 3.8531 2.2126 2.2126 3.8531 3.2580 3.3403 2.6317 2.6317 3.3403 1.0985 1.0985
H9 2.0905 3.2384 1.0985 2.6317 3.3403 2.2126 3.8531 3.2580 1.7692 3.6161 2.3909 3.6161 4.1601 2.9559 2.3679 4.7868 4.3224 3.3650 4.3224
H10 2.0905 3.2384 1.0985 3.3403 2.6317 2.2126 3.2580 3.8531 1.7692 4.1601 3.6161 2.3909 3.6161 2.3679 2.9559 4.3224 3.3650 4.3224 4.7868
H11 2.0905 3.2384 3.3403 1.0985 2.6317 3.8531 3.2580 2.2126 3.6161 4.1601 1.7692 3.6161 2.3909 4.7868 4.3224 3.3650 4.3224 2.9558 2.3679
H12 2.0905 3.2384 2.6317 1.0985 3.3403 3.2580 3.8531 2.2126 2.3909 3.6161 1.7692 4.1601 3.6161 4.3224 3.3650 4.3224 4.7868 2.3679 2.9558
H13 2.0905 3.2384 2.6317 3.3403 1.0985 3.2580 2.2126 3.8531 3.6161 2.3909 3.6161 4.1601 1.7692 3.3650 4.3224 2.9558 2.3679 4.7868 4.3224
H14 2.0905 3.2384 3.3403 2.6317 1.0985 3.8531 2.2126 3.2580 4.1601 3.6161 2.3909 3.6161 1.7692 4.3224 4.7868 2.3679 2.9558 4.3224 3.3650
H15 3.2384 2.0905 2.2126 3.8531 3.2580 1.0985 2.6317 3.3403 2.9559 2.3679 4.7868 4.3224 3.3650 4.3224 1.7692 3.6161 2.3909 3.6161 4.1601
H16 3.2384 2.0905 2.2126 3.2580 3.8531 1.0985 3.3403 2.6317 2.3679 2.9559 4.3224 3.3650 4.3224 4.7868 1.7692 4.1601 3.6161 2.3909 3.6161
H17 3.2384 2.0905 3.8531 3.2580 2.2126 3.3403 1.0985 2.6317 4.7868 4.3224 3.3650 4.3224 2.9558 2.3679 3.6161 4.1601 1.7692 3.6161 2.3909
H18 3.2384 2.0905 3.2580 3.8531 2.2126 2.6317 1.0985 3.3403 4.3224 3.3650 4.3224 4.7868 2.3679 2.9558 2.3909 3.6161 1.7692 4.1601 3.6161
H19 3.2384 2.0905 3.2580 2.2126 3.8531 2.6317 3.3403 1.0985 3.3650 4.3224 2.9558 2.3679 4.7868 4.3224 3.6161 2.3909 3.6161 4.1601 1.7692
H20 3.2384 2.0905 3.8531 2.2126 3.2580 3.3403 2.6317 1.0985 4.3224 4.7868 2.3679 2.9558 4.3224 3.3650 4.1601 3.6161 2.3909 3.6161 1.7692
Maximum atom distance is 4.7868Å 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 110.363 N1 C4 C8 110.363
N1 C5 C7 110.363 N2 C6 C3 110.363
N2 C7 C5 110.363 N2 C8 C4 110.363
C3 N1 C4 108.565 C3 N1 C5 108.565
C4 N1 C5 108.565 C6 N2 C7 108.565
C6 N2 C8 108.565 C7 N2 C8 108.565
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 H9 107.881 N1 C3 H10 107.881
N1 C4 H11 107.881 N1 C4 H12 107.881
N1 C5 H13 107.881 N1 C5 H14 107.881
N2 C6 H15 107.881 N2 C6 H16 107.881
N2 C7 H17 107.881 N2 C7 H18 107.881
N2 C8 H19 107.881 N2 C8 H20 107.881
C3 C6 H15 111.634 C3 C6 H16 111.634
C4 C8 H19 111.634 C4 C8 H20 111.634
C5 C6 H15 101.583 C5 C6 H16 151.111
C6 C3 H9 111.634 C6 C3 H10 111.634
C7 C5 H13 111.634 C7 C5 H14 111.634
C8 C4 H11 111.634 C8 C4 H12 111.634
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.