|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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.
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.