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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

TPSSh/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 1.2876   0.0000 1.2876 0.0000
N2 0.0000 0.0000 -1.2876   0.0000 -1.2876 0.0000
C3 0.0000 1.3825 0.7839   1.3825 0.7839 0.0000
C4 1.1973 -0.6912 0.7839   -0.6912 0.7839 1.1973
C5 -1.1973 -0.6912 0.7839   -0.6912 0.7839 -1.1973
C6 0.0000 1.3825 -0.7839   1.3825 -0.7839 0.0000
C7 -1.1973 -0.6912 -0.7839   -0.6912 -0.7839 -1.1973
C8 1.1973 -0.6912 -0.7839   -0.6912 -0.7839 1.1973
H9 0.8847 1.8899 1.1880   1.8899 1.1880 0.8847
H10 -0.8847 1.8899 1.1880   1.8899 1.1880 -0.8847
H11 1.1944 -1.7111 1.1880   -1.7111 1.1880 1.1944
H12 2.0791 -0.1788 1.1880   -0.1788 1.1880 2.0791
H13 -2.0791 -0.1788 1.1880   -0.1788 1.1880 -2.0791
H14 -1.1944 -1.7111 1.1880   -1.7111 1.1880 -1.1944
H15 -0.8847 1.8899 -1.1880   1.8899 -1.1880 -0.8847
H16 0.8847 1.8899 -1.1880   1.8899 -1.1880 0.8847
H17 -1.1944 -1.7111 -1.1880   -1.7111 -1.1880 -1.1944
H18 -2.0791 -0.1788 -1.1880   -0.1788 -1.1880 -2.0791
H19 2.0791 -0.1788 -1.1880   -0.1788 -1.1880 2.0791
H20 1.1944 -1.7111 -1.1880   -1.7111 -1.1880 1.1944
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 2.5752 1.4714 1.4714 1.4714 2.4905 2.4905 2.4905 2.0891 2.0891 2.0891 2.0891 2.0891 2.0891 3.2377 3.2377 3.2377 3.2377 3.2377 3.2377
N2 2.5752 2.4905 2.4905 2.4905 1.4714 1.4714 1.4714 3.2377 3.2377 3.2377 3.2377 3.2377 3.2377 2.0891 2.0891 2.0891 2.0891 2.0891 2.0891
C3 1.4714 2.4905 2.3945 2.3945 1.5678 2.8622 2.8622 1.0970 1.0970 3.3407 2.6312 2.6312 3.3407 2.2200 2.2200 3.8581 3.2632 3.2632 3.8581
C4 1.4714 2.4905 2.3945 2.3945 2.8622 2.8622 1.5678 2.6312 3.3407 1.0970 1.0970 3.3407 2.6312 3.8581 3.2632 3.2632 3.8581 2.2200 2.2200
C5 1.4714 2.4905 2.3945 2.3945 2.8622 1.5678 2.8622 3.3407 2.6312 2.6312 3.3407 1.0970 1.0970 3.2632 3.8581 2.2200 2.2200 3.8581 3.2632
C6 2.4905 1.4714 1.5678 2.8622 2.8622 2.3945 2.3945 2.2200 2.2200 3.8581 3.2632 3.2632 3.8581 1.0970 1.0970 3.3407 2.6312 2.6312 3.3407
C7 2.4905 1.4714 2.8622 2.8622 1.5678 2.3945 2.3945 3.8581 3.2632 3.2632 3.8581 2.2200 2.2200 2.6312 3.3407 1.0970 1.0970 3.3407 2.6312
C8 2.4905 1.4714 2.8622 1.5678 2.8622 2.3945 2.3945 3.2632 3.8581 2.2200 2.2200 3.8581 3.2632 3.3407 2.6312 2.6312 3.3407 1.0970 1.0970
H9 2.0891 3.2377 1.0970 2.6312 3.3407 2.2200 3.8581 3.2632 1.7694 3.6143 2.3887 3.6143 4.1581 2.9624 2.3759 4.7891 4.3253 3.3691 4.3253
H10 2.0891 3.2377 1.0970 3.3407 2.6312 2.2200 3.2632 3.8581 1.7694 4.1581 3.6143 2.3887 3.6143 2.3759 2.9624 4.3253 3.3691 4.3253 4.7891
H11 2.0891 3.2377 3.3407 1.0970 2.6312 3.8581 3.2632 2.2200 3.6143 4.1581 1.7694 3.6143 2.3887 4.7891 4.3253 3.3691 4.3253 2.9624 2.3759
H12 2.0891 3.2377 2.6312 1.0970 3.3407 3.2632 3.8581 2.2200 2.3887 3.6143 1.7694 4.1581 3.6143 4.3253 3.3691 4.3253 4.7891 2.3759 2.9624
H13 2.0891 3.2377 2.6312 3.3407 1.0970 3.2632 2.2200 3.8581 3.6143 2.3887 3.6143 4.1581 1.7694 3.3691 4.3253 2.9624 2.3759 4.7891 4.3253
H14 2.0891 3.2377 3.3407 2.6312 1.0970 3.8581 2.2200 3.2632 4.1581 3.6143 2.3887 3.6143 1.7694 4.3253 4.7891 2.3759 2.9624 4.3253 3.3691
H15 3.2377 2.0891 2.2200 3.8581 3.2632 1.0970 2.6312 3.3407 2.9624 2.3759 4.7891 4.3253 3.3691 4.3253 1.7694 3.6143 2.3887 3.6143 4.1581
H16 3.2377 2.0891 2.2200 3.2632 3.8581 1.0970 3.3407 2.6312 2.3759 2.9624 4.3253 3.3691 4.3253 4.7891 1.7694 4.1581 3.6143 2.3887 3.6143
H17 3.2377 2.0891 3.8581 3.2632 2.2200 3.3407 1.0970 2.6312 4.7891 4.3253 3.3691 4.3253 2.9624 2.3759 3.6143 4.1581 1.7694 3.6143 2.3887
H18 3.2377 2.0891 3.2632 3.8581 2.2200 2.6312 1.0970 3.3407 4.3253 3.3691 4.3253 4.7891 2.3759 2.9624 2.3887 3.6143 1.7694 4.1581 3.6143
H19 3.2377 2.0891 3.2632 2.2200 3.8581 2.6312 3.3407 1.0970 3.3691 4.3253 2.9624 2.3759 4.7891 4.3253 3.6143 2.3887 3.6143 4.1581 1.7694
H20 3.2377 2.0891 3.8581 2.2200 3.2632 3.3407 2.6312 1.0970 4.3253 4.7891 2.3759 2.9624 4.3253 3.3691 4.1581 3.6143 2.3887 3.6143 1.7694
Maximum atom distance is 4.7891Å 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 110.018 N1 C4 C8 110.018
N1 C5 C7 110.018 N2 C6 C3 110.018
N2 C7 C5 110.018 N2 C8 C4 110.018
C3 N1 C4 108.919 C3 N1 C5 108.919
C4 N1 C5 108.919 C6 N2 C7 108.919
C6 N2 C8 108.919 C7 N2 C8 108.919
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 H9 107.971 N1 C3 H10 107.971
N1 C4 H11 107.971 N1 C4 H12 107.971
N1 C5 H13 107.971 N1 C5 H14 107.971
N2 C6 H15 107.971 N2 C6 H16 107.971
N2 C7 H17 107.971 N2 C7 H18 107.971
N2 C8 H19 107.971 N2 C8 H20 107.971
C3 C6 H15 111.612 C3 C6 H16 111.612
C4 C8 H19 111.612 C4 C8 H20 111.612
C5 C6 H15 101.510 C5 C6 H16 150.956
C6 C3 H9 111.612 C6 C3 H10 111.612
C7 C5 H13 111.612 C7 C5 H14 111.612
C8 C4 H11 111.612 C8 C4 H12 111.612
H9 C3 H10 107.504 H11 C4 H12 107.504
H13 C5 H14 107.504 H15 C6 H16 107.504
H17 C7 H18 107.504 H19 C8 H20 107.504

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