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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
B2PLYP=FULL/cc-pVTZ
Point group is D3
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.0000 |
1.2820 |
|
1.2820 |
0.0000 |
0.0000 |
| N2 |
0.0000 |
0.0000 |
-1.2820 |
|
-1.2820 |
0.0000 |
0.0000 |
| C3 |
-0.0005 |
1.3772 |
0.7781 |
|
0.7781 |
1.2463 |
0.5859 |
| C4 |
1.1930 |
-0.6882 |
0.7781 |
|
0.7781 |
-1.1306 |
0.7864 |
| C5 |
-1.1924 |
-0.6890 |
0.7781 |
|
0.7781 |
-0.1157 |
-1.3723 |
| C6 |
0.0005 |
1.3772 |
-0.7781 |
|
-0.7781 |
1.2459 |
0.5869 |
| C7 |
-1.1930 |
-0.6882 |
-0.7781 |
|
-0.7781 |
-0.1147 |
-1.3724 |
| C8 |
1.1924 |
-0.6890 |
-0.7781 |
|
-0.7781 |
-1.1312 |
0.7855 |
| H9 |
0.8779 |
1.8840 |
1.1760 |
|
1.1760 |
1.3308 |
1.5965 |
| H10 |
-0.8804 |
1.8825 |
1.1748 |
|
1.1748 |
2.0782 |
0.0050 |
| H11 |
1.1926 |
-1.7023 |
1.1760 |
|
1.1760 |
-2.0481 |
0.3543 |
| H12 |
2.0705 |
-0.1788 |
1.1748 |
|
1.1748 |
-1.0434 |
1.7973 |
| H13 |
-2.0705 |
-0.1817 |
1.1760 |
|
1.1760 |
0.7172 |
-1.9508 |
| H14 |
-1.1901 |
-1.7037 |
1.1748 |
|
1.1748 |
-1.0348 |
-1.8022 |
| H15 |
-0.8779 |
1.8840 |
-1.1760 |
|
-1.1760 |
2.0785 |
0.0078 |
| H16 |
0.8804 |
1.8825 |
-1.1748 |
|
-1.1748 |
1.3284 |
1.5981 |
| H17 |
-1.1926 |
-1.7023 |
-1.1760 |
|
-1.1760 |
-1.0324 |
-1.8039 |
| H18 |
-2.0705 |
-0.1788 |
-1.1748 |
|
-1.1748 |
0.7198 |
-1.9495 |
| H19 |
2.0705 |
-0.1817 |
-1.1760 |
|
-1.1760 |
-1.0460 |
1.7961 |
| H20 |
1.1901 |
-1.7037 |
-1.1748 |
|
-1.1748 |
-2.0483 |
0.3514 |
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 |
| 2.5639 |
1.4665 |
1.4665 |
1.4665 |
2.4780 |
2.4780 |
2.4780 |
2.0812 |
2.0809 |
2.0812 |
2.0809 |
2.0812 |
2.0809 |
3.2190 |
3.2178 |
3.2190 |
3.2178 |
3.2190 |
3.2178 |
| N2 |
2.5639 |
| 2.4780 |
2.4780 |
2.4780 |
1.4665 |
1.4665 |
1.4665 |
3.2190 |
3.2178 |
3.2190 |
3.2178 |
3.2190 |
3.2178 |
2.0812 |
2.0809 |
2.0812 |
2.0809 |
2.0812 |
2.0809 |
| C3 |
1.4665 |
2.4780 |
| 2.3854 |
2.3854 |
1.5563 |
2.8477 |
2.8486 |
1.0894 |
1.0894 |
3.3264 |
2.6206 |
2.6217 |
3.3263 |
2.2012 |
2.2012 |
3.8371 |
3.2434 |
3.2462 |
3.8371 |
| C4 |
1.4665 |
2.4780 |
2.3854 |
| 2.3854 |
2.8477 |
2.8486 |
1.5563 |
2.6217 |
3.3263 |
1.0894 |
1.0894 |
3.3264 |
2.6206 |
3.8371 |
3.2434 |
3.2462 |
3.8371 |
2.2012 |
2.2012 |
| C5 |
1.4665 |
2.4780 |
2.3854 |
2.3854 |
| 2.8486 |
1.5563 |
2.8477 |
3.3264 |
2.6206 |
2.6217 |
3.3263 |
1.0894 |
1.0894 |
3.2462 |
3.8371 |
2.2012 |
2.2012 |
3.8371 |
3.2434 |
| C6 |
2.4780 |
1.4665 |
1.5563 |
2.8477 |
2.8486 |
| 2.3854 |
2.3854 |
2.2012 |
2.2012 |
3.8371 |
3.2434 |
3.2462 |
3.8371 |
1.0894 |
1.0894 |
3.3264 |
2.6206 |
2.6217 |
3.3263 |
| C7 |
2.4780 |
1.4665 |
2.8477 |
2.8486 |
1.5563 |
2.3854 |
| 2.3854 |
3.8371 |
3.2434 |
3.2462 |
3.8371 |
2.2012 |
2.2012 |
2.6217 |
3.3263 |
1.0894 |
1.0894 |
3.3264 |
2.6206 |
| C8 |
2.4780 |
1.4665 |
2.8486 |
1.5563 |
2.8477 |
2.3854 |
2.3854 |
| 3.2462 |
3.8371 |
2.2012 |
2.2012 |
3.8371 |
3.2434 |
3.3264 |
2.6206 |
2.6217 |
3.3263 |
1.0894 |
1.0894 |
| H9 |
2.0812 |
3.2190 |
1.0894 |
2.6217 |
3.3264 |
2.2012 |
3.8371 |
3.2462 |
| 1.7583 |
3.6000 |
2.3827 |
3.6000 |
4.1410 |
2.9351 |
2.3508 |
4.7624 |
4.2981 |
3.3498 |
4.3006 |
| H10 |
2.0809 |
3.2178 |
1.0894 |
3.3263 |
2.6206 |
2.2012 |
3.2434 |
3.8371 |
1.7583 |
| 4.1410 |
3.5995 |
2.3827 |
3.5995 |
2.3508 |
2.9361 |
4.2981 |
3.3444 |
4.3006 |
4.7610 |
| H11 |
2.0812 |
3.2190 |
3.3264 |
1.0894 |
2.6217 |
3.8371 |
3.2462 |
2.2012 |
3.6000 |
4.1410 |
| 1.7583 |
3.6000 |
2.3827 |
4.7624 |
4.2981 |
3.3498 |
4.3006 |
2.9351 |
2.3508 |
| H12 |
2.0809 |
3.2178 |
2.6206 |
1.0894 |
3.3263 |
3.2434 |
3.8371 |
2.2012 |
2.3827 |
3.5995 |
1.7583 |
| 4.1410 |
3.5995 |
4.2981 |
3.3444 |
4.3006 |
4.7610 |
2.3508 |
2.9361 |
| H13 |
2.0812 |
3.2190 |
2.6217 |
3.3264 |
1.0894 |
3.2462 |
2.2012 |
3.8371 |
3.6000 |
2.3827 |
3.6000 |
4.1410 |
| 1.7583 |
3.3498 |
4.3006 |
2.9351 |
2.3508 |
4.7624 |
4.2981 |
| H14 |
2.0809 |
3.2178 |
3.3263 |
2.6206 |
1.0894 |
3.8371 |
2.2012 |
3.2434 |
4.1410 |
3.5995 |
2.3827 |
3.5995 |
1.7583 |
| 4.3006 |
4.7610 |
2.3508 |
2.9361 |
4.2981 |
3.3444 |
| H15 |
3.2190 |
2.0812 |
2.2012 |
3.8371 |
3.2462 |
1.0894 |
2.6217 |
3.3264 |
2.9351 |
2.3508 |
4.7624 |
4.2981 |
3.3498 |
4.3006 |
| 1.7583 |
3.6000 |
2.3827 |
3.6000 |
4.1410 |
| H16 |
3.2178 |
2.0809 |
2.2012 |
3.2434 |
3.8371 |
1.0894 |
3.3263 |
2.6206 |
2.3508 |
2.9361 |
4.2981 |
3.3444 |
4.3006 |
4.7610 |
1.7583 |
| 4.1410 |
3.5995 |
2.3827 |
3.5995 |
| H17 |
3.2190 |
2.0812 |
3.8371 |
3.2462 |
2.2012 |
3.3264 |
1.0894 |
2.6217 |
4.7624 |
4.2981 |
3.3498 |
4.3006 |
2.9351 |
2.3508 |
3.6000 |
4.1410 |
| 1.7583 |
3.6000 |
2.3827 |
| H18 |
3.2178 |
2.0809 |
3.2434 |
3.8371 |
2.2012 |
2.6206 |
1.0894 |
3.3263 |
4.2981 |
3.3444 |
4.3006 |
4.7610 |
2.3508 |
2.9361 |
2.3827 |
3.5995 |
1.7583 |
| 4.1410 |
3.5995 |
| H19 |
3.2190 |
2.0812 |
3.2462 |
2.2012 |
3.8371 |
2.6217 |
3.3264 |
1.0894 |
3.3498 |
4.3006 |
2.9351 |
2.3508 |
4.7624 |
4.2981 |
3.6000 |
2.3827 |
3.6000 |
4.1410 |
| 1.7583 |
| H20 |
3.2178 |
2.0809 |
3.8371 |
2.2012 |
3.2434 |
3.3263 |
2.6206 |
1.0894 |
4.3006 |
4.7610 |
2.3508 |
2.9361 |
4.2981 |
3.3444 |
4.1410 |
3.5995 |
2.3827 |
3.5995 |
1.7583 |
|
Maximum atom distance is 4.7624Å
between atoms H9 and H17.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
C6 |
110.094 |
|
N1 |
C4 |
C8 |
110.094 |
|
N1 |
C5 |
C7 |
110.094 |
|
N2 |
C6 |
C3 |
110.094 |
|
N2 |
C7 |
C5 |
110.094 |
|
N2 |
C8 |
C4 |
110.094 |
|
C3 |
N1 |
C4 |
108.842 |
|
C3 |
N1 |
C5 |
108.842 |
|
C4 |
N1 |
C5 |
108.842 |
|
C6 |
N2 |
C7 |
108.842 |
|
C6 |
N2 |
C8 |
108.842 |
|
C7 |
N2 |
C8 |
108.842 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H9 |
108.126 |
|
N1 |
C3 |
H10 |
108.107 |
|
N1 |
C4 |
H11 |
108.126 |
|
N1 |
C4 |
H12 |
108.107 |
|
N1 |
C5 |
H13 |
108.126 |
|
N1 |
C5 |
H14 |
108.107 |
|
N2 |
C6 |
H15 |
108.126 |
|
N2 |
C6 |
H16 |
108.107 |
|
N2 |
C7 |
H17 |
108.126 |
|
N2 |
C7 |
H18 |
108.107 |
|
N2 |
C8 |
H19 |
108.126 |
|
N2 |
C8 |
H20 |
108.107 |
|
C3 |
C6 |
H15 |
111.389 |
|
C3 |
C6 |
H16 |
111.383 |
|
C4 |
C8 |
H19 |
111.389 |
|
C4 |
C8 |
H20 |
111.383 |
|
C5 |
C6 |
H15 |
101.495 |
|
C5 |
C6 |
H16 |
150.876 |
|
C6 |
C3 |
H9 |
111.389 |
|
C6 |
C3 |
H10 |
111.383 |
|
C7 |
C5 |
H13 |
111.389 |
|
C7 |
C5 |
H14 |
111.383 |
|
C8 |
C4 |
H11 |
111.389 |
|
C8 |
C4 |
H12 |
111.383 |
|
H9 |
C3 |
H10 |
107.610 |
|
H11 |
C4 |
H12 |
107.610 |
|
H13 |
C5 |
H14 |
107.610 |
|
H15 |
C6 |
H16 |
107.610 |
|
H17 |
C7 |
H18 |
107.610 |
|
H19 |
C8 |
H20 |
107.610 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.