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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
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.
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.