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Geometry for C6H12N2 (Triethylenediamine) 1A1 D3

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

HF/Def2TZVPP


Point group is D3
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 0.0000 1.2695   0.0000 -1.2695 0.0000
N2 0.0000 0.0000 -1.2695   0.0000 1.2695 0.0000
C3 -0.0005 1.3725 0.7737   1.3725 -0.7737 0.0005
C4 1.1889 -0.6859 0.7737   -0.6859 -0.7737 -1.1889
C5 -1.1884 -0.6867 0.7737   -0.6867 -0.7737 1.1884
C6 0.0005 1.3725 -0.7737   1.3725 0.7737 -0.0005
C7 -1.1889 -0.6859 -0.7737   -0.6859 0.7737 1.1889
C8 1.1884 -0.6867 -0.7737   -0.6867 0.7737 -1.1884
H9 0.8697 1.8815 1.1674   1.8815 -1.1674 -0.8697
H10 -0.8718 1.8803 1.1663   1.8803 -1.1663 0.8718
H11 1.1945 -1.6939 1.1674   -1.6939 -1.1674 -1.1945
H12 2.0643 -0.1852 1.1663   -0.1852 -1.1663 -2.0643
H13 -2.0642 -0.1875 1.1674   -0.1875 -1.1674 2.0642
H14 -1.1925 -1.6952 1.1663   -1.6952 -1.1663 1.1925
H15 -0.8697 1.8815 -1.1674   1.8815 1.1674 0.8697
H16 0.8718 1.8803 -1.1663   1.8803 1.1663 -0.8718
H17 -1.1945 -1.6939 -1.1674   -1.6939 1.1674 1.1945
H18 -2.0643 -0.1852 -1.1663   -0.1852 1.1663 2.0643
H19 2.0642 -0.1875 -1.1674   -0.1875 1.1674 -2.0642
H20 1.1925 -1.6952 -1.1663   -1.6952 1.1663 -1.1925
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 2.5390 1.4593 1.4593 1.4593 2.4614 2.4614 2.4614 2.0753 2.0752 2.0753 2.0752 2.0753 2.0752 3.1991 3.1982 3.1991 3.1982 3.1991 3.1982
N2 2.5390 2.4614 2.4614 2.4614 1.4593 1.4593 1.4593 3.1991 3.1982 3.1991 3.1982 3.1991 3.1982 2.0753 2.0752 2.0753 2.0752 2.0753 2.0752
C3 1.4593 2.4614 2.3773 2.3773 1.5473 2.8361 2.8369 1.0822 1.0822 3.3145 2.6161 2.6168 3.3145 2.1868 2.1868 3.8205 3.2325 3.2349 3.8206
C4 1.4593 2.4614 2.3773 2.3773 2.8361 2.8369 1.5473 2.6168 3.3145 1.0822 1.0822 3.3145 2.6161 3.8205 3.2325 3.2349 3.8206 2.1868 2.1868
C5 1.4593 2.4614 2.3773 2.3773 2.8369 1.5473 2.8361 3.3145 2.6161 2.6168 3.3145 1.0822 1.0822 3.2349 3.8206 2.1868 2.1868 3.8205 3.2325
C6 2.4614 1.4593 1.5473 2.8361 2.8369 2.3773 2.3773 2.1868 2.1868 3.8205 3.2325 3.2349 3.8206 1.0822 1.0822 3.3145 2.6161 2.6168 3.3145
C7 2.4614 1.4593 2.8361 2.8369 1.5473 2.3773 2.3773 3.8205 3.2325 3.2349 3.8206 2.1868 2.1868 2.6168 3.3145 1.0822 1.0822 3.3145 2.6161
C8 2.4614 1.4593 2.8369 1.5473 2.8361 2.3773 2.3773 3.2349 3.8206 2.1868 2.1868 3.8205 3.2325 3.3145 2.6161 2.6168 3.3145 1.0822 1.0822
H9 2.0753 3.1991 1.0822 2.6168 3.3145 2.1868 3.8205 3.2349 1.7415 3.5901 2.3870 3.5901 4.1286 2.9115 2.3336 4.7429 4.2808 3.3404 4.2828
H10 2.0752 3.1982 1.0822 3.3145 2.6161 2.1868 3.2325 3.8206 1.7415 4.1286 3.5899 2.3870 3.5899 2.3336 2.9122 4.2808 3.3360 4.2828 4.7420
H11 2.0753 3.1991 3.3145 1.0822 2.6168 3.8205 3.2349 2.1868 3.5901 4.1286 1.7415 3.5901 2.3870 4.7429 4.2808 3.3404 4.2828 2.9115 2.3336
H12 2.0752 3.1982 2.6161 1.0822 3.3145 3.2325 3.8206 2.1868 2.3870 3.5899 1.7415 4.1286 3.5899 4.2808 3.3360 4.2828 4.7420 2.3336 2.9122
H13 2.0753 3.1991 2.6168 3.3145 1.0822 3.2349 2.1868 3.8205 3.5901 2.3870 3.5901 4.1286 1.7415 3.3404 4.2828 2.9115 2.3336 4.7429 4.2808
H14 2.0752 3.1982 3.3145 2.6161 1.0822 3.8206 2.1868 3.2325 4.1286 3.5899 2.3870 3.5899 1.7415 4.2828 4.7420 2.3336 2.9122 4.2808 3.3360
H15 3.1991 2.0753 2.1868 3.8205 3.2349 1.0822 2.6168 3.3145 2.9115 2.3336 4.7429 4.2808 3.3404 4.2828 1.7415 3.5901 2.3870 3.5901 4.1286
H16 3.1982 2.0752 2.1868 3.2325 3.8206 1.0822 3.3145 2.6161 2.3336 2.9122 4.2808 3.3360 4.2828 4.7420 1.7415 4.1286 3.5899 2.3870 3.5899
H17 3.1991 2.0753 3.8205 3.2349 2.1868 3.3145 1.0822 2.6168 4.7429 4.2808 3.3404 4.2828 2.9115 2.3336 3.5901 4.1286 1.7415 3.5901 2.3870
H18 3.1982 2.0752 3.2325 3.8206 2.1868 2.6161 1.0822 3.3145 4.2808 3.3360 4.2828 4.7420 2.3336 2.9122 2.3870 3.5899 1.7415 4.1286 3.5899
H19 3.1991 2.0753 3.2349 2.1868 3.8205 2.6168 3.3145 1.0822 3.3404 4.2828 2.9115 2.3336 4.7429 4.2808 3.5901 2.3870 3.5901 4.1286 1.7415
H20 3.1982 2.0752 3.8206 2.1868 3.2325 3.3145 2.6161 1.0822 4.2828 4.7420 2.3336 2.9122 4.2808 3.3360 4.1286 3.5899 2.3870 3.5899 1.7415
Maximum atom distance is 4.7429Å between atoms H13 and H19.
picture of Triethylenediamine
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 C6 109.863 N1 C4 C8 109.863
N1 C5 C7 109.863 N2 C6 C3 109.863
N2 C7 C5 109.863 N2 C8 C4 109.863
C3 N1 C4 109.077 C3 N1 C5 109.077
C4 N1 C5 109.077 C6 N2 C7 109.077
C6 N2 C8 109.077 C7 N2 C8 109.077
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 H9 108.567 N1 C3 H10 108.561
N1 C4 H11 108.567 N1 C4 H12 108.561
N1 C5 H13 108.567 N1 C5 H14 108.561
N2 C6 H15 108.567 N2 C6 H16 108.561
N2 C7 H17 108.567 N2 C7 H18 108.561
N2 C8 H19 108.567 N2 C8 H20 108.561
C3 C6 H15 111.302 C3 C6 H16 111.300
C4 C8 H19 111.302 C4 C8 H20 111.300
C5 C6 H15 101.700 C5 C6 H16 151.148
C6 C3 H9 111.302 C6 C3 H10 111.300
C7 C5 H13 111.302 C7 C5 H14 111.300
C8 C4 H11 111.302 C8 C4 H12 111.300
H9 C3 H10 107.143 H11 C4 H12 107.143
H13 C5 H14 107.143 H15 C6 H16 107.143
H17 C7 H18 107.143 H19 C8 H20 107.143

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