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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

HSEh1PBE/cc-pVDZ


Point group is D3
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 0.0000 1.2798   1.2798 0.0000 0.0000
N2 0.0000 0.0000 -1.2798   -1.2798 0.0000 0.0000
C3 -0.0002 1.3735 0.7774   0.7774 -0.6717 1.1980
C4 1.1896 -0.6866 0.7774   0.7774 1.3734 -0.0173
C5 -1.1894 -0.6869 0.7774   0.7774 -0.7017 -1.1807
C6 0.0002 1.3735 -0.7774   -0.7774 -0.6714 1.1982
C7 -1.1896 -0.6866 -0.7774   -0.7774 -0.7020 -1.1806
C8 1.1894 -0.6869 -0.7774   -0.7774 1.3734 -0.0176
H9 0.8864 1.8871 1.1837   1.1837 -0.1494 2.0796
H10 -0.8874 1.8864 1.1833   1.1833 -1.6964 1.2117
H11 1.1911 -1.7112 1.1837   1.1837 1.8757 -0.9104
H12 2.0773 -0.1747 1.1833   1.1833 1.8975 0.8633
H13 -2.0775 -0.1759 1.1837   1.1837 -1.7262 -1.1692
H14 -1.1900 -1.7117 1.1833   1.1833 -0.2012 -2.0749
H15 -0.8864 1.8871 -1.1837   -1.1837 -1.6959 1.2128
H16 0.8874 1.8864 -1.1833   -1.1833 -0.1482 2.0794
H17 -1.1911 -1.7112 -1.1837   -1.1837 -0.2024 -2.0751
H18 -2.0773 -0.1747 -1.1833   -1.1833 -1.7267 -1.1681
H19 2.0775 -0.1759 -1.1837   -1.1837 1.8983 0.8623
H20 1.1900 -1.7117 -1.1833   -1.1833 1.8749 -0.9113
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 2.5595 1.4625 1.4625 1.4625 2.4736 2.4736 2.4736 2.0871 2.0869 2.0871 2.0869 2.0871 2.0869 3.2273 3.2269 3.2273 3.2269 3.2273 3.2269
N2 2.5595 2.4736 2.4736 2.4736 1.4625 1.4625 1.4625 3.2273 3.2269 3.2273 3.2269 3.2273 3.2269 2.0871 2.0869 2.0871 2.0869 2.0871 2.0869
C3 1.4625 2.4736 2.3790 2.3790 1.5549 2.8419 2.8421 1.1022 1.1022 3.3316 2.6225 2.6232 3.3315 2.2126 2.2126 3.8445 3.2490 3.2501 3.8444
C4 1.4625 2.4736 2.3790 2.3790 2.8419 2.8421 1.5549 2.6232 3.3315 1.1022 1.1022 3.3316 2.6225 3.8445 3.2490 3.2501 3.8444 2.2126 2.2126
C5 1.4625 2.4736 2.3790 2.3790 2.8421 1.5549 2.8419 3.3316 2.6225 2.6232 3.3315 1.1022 1.1022 3.2501 3.8444 2.2126 2.2126 3.8445 3.2490
C6 2.4736 1.4625 1.5549 2.8419 2.8421 2.3790 2.3790 2.2126 2.2126 3.8445 3.2490 3.2501 3.8444 1.1022 1.1022 3.3316 2.6225 2.6232 3.3315
C7 2.4736 1.4625 2.8419 2.8421 1.5549 2.3790 2.3790 3.8445 3.2490 3.2501 3.8444 2.2126 2.2126 2.6232 3.3315 1.1022 1.1022 3.3316 2.6225
C8 2.4736 1.4625 2.8421 1.5549 2.8419 2.3790 2.3790 3.2501 3.8444 2.2126 2.2126 3.8445 3.2490 3.3316 2.6225 2.6232 3.3315 1.1022 1.1022
H9 2.0871 3.2273 1.1022 2.6232 3.3316 2.2126 3.8445 3.2501 1.7738 3.6112 2.3811 3.6112 4.1548 2.9576 2.3671 4.7821 4.3172 3.3585 4.3182
H10 2.0869 3.2269 1.1022 3.3315 2.6225 2.2126 3.2490 3.8444 1.7738 4.1548 3.6108 2.3811 3.6108 2.3671 2.9582 4.3172 3.3564 4.3182 4.7815
H11 2.0871 3.2273 3.3316 1.1022 2.6232 3.8445 3.2501 2.2126 3.6112 4.1548 1.7738 3.6112 2.3811 4.7821 4.3172 3.3585 4.3182 2.9576 2.3671
H12 2.0869 3.2269 2.6225 1.1022 3.3315 3.2490 3.8444 2.2126 2.3811 3.6108 1.7738 4.1548 3.6108 4.3172 3.3564 4.3182 4.7815 2.3671 2.9582
H13 2.0871 3.2273 2.6232 3.3316 1.1022 3.2501 2.2126 3.8445 3.6112 2.3811 3.6112 4.1548 1.7738 3.3585 4.3182 2.9576 2.3671 4.7821 4.3172
H14 2.0869 3.2269 3.3315 2.6225 1.1022 3.8444 2.2126 3.2490 4.1548 3.6108 2.3811 3.6108 1.7738 4.3182 4.7815 2.3671 2.9582 4.3172 3.3564
H15 3.2273 2.0871 2.2126 3.8445 3.2501 1.1022 2.6232 3.3316 2.9576 2.3671 4.7821 4.3172 3.3585 4.3182 1.7738 3.6112 2.3811 3.6112 4.1548
H16 3.2269 2.0869 2.2126 3.2490 3.8444 1.1022 3.3315 2.6225 2.3671 2.9582 4.3172 3.3564 4.3182 4.7815 1.7738 4.1548 3.6108 2.3811 3.6108
H17 3.2273 2.0871 3.8445 3.2501 2.2126 3.3316 1.1022 2.6232 4.7821 4.3172 3.3585 4.3182 2.9576 2.3671 3.6112 4.1548 1.7738 3.6112 2.3811
H18 3.2269 2.0869 3.2490 3.8444 2.2126 2.6225 1.1022 3.3315 4.3172 3.3564 4.3182 4.7815 2.3671 2.9582 2.3811 3.6108 1.7738 4.1548 3.6108
H19 3.2273 2.0871 3.2501 2.2126 3.8445 2.6232 3.3316 1.1022 3.3585 4.3182 2.9576 2.3671 4.7821 4.3172 3.6112 2.3811 3.6112 4.1548 1.7738
H20 3.2269 2.0869 3.8444 2.2126 3.2490 3.3315 2.6225 1.1022 4.3182 4.7815 2.3671 2.9582 4.3172 3.3564 4.1548 3.6108 2.3811 3.6108 1.7738
Maximum atom distance is 4.7821Å 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 110.089 N1 C4 C8 110.089
N1 C5 C7 110.089 N2 C6 C3 110.089
N2 C7 C5 110.089 N2 C8 C4 110.089
C3 N1 C4 108.846 C3 N1 C5 108.847
C4 N1 C5 108.846 C6 N2 C7 108.846
C6 N2 C8 108.847 C7 N2 C8 108.846
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 H9 108.117 N1 C3 H10 108.096
N1 C4 H11 108.117 N1 C4 H12 108.096
N1 C5 H13 108.117 N1 C5 H14 108.096
N2 C6 H15 108.117 N2 C6 H16 108.096
N2 C7 H17 108.117 N2 C7 H18 108.096
N2 C8 H19 108.117 N2 C8 H20 108.096
C3 C6 H15 111.619 C3 C6 H16 111.617
C4 C8 H19 111.619 C4 C8 H20 111.617
C5 C6 H15 101.702 C5 C6 H16 151.124
C6 C3 H9 111.619 C6 C3 H10 111.617
C7 C5 H13 111.619 C7 C5 H14 111.617
C8 C4 H11 111.619 C8 C4 H12 111.617
H9 C3 H10 107.148 H11 C4 H12 107.148
H13 C5 H14 107.149 H15 C6 H16 107.148
H17 C7 H18 107.148 H19 C8 H20 107.149

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