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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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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.
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.