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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' D3H
1910171554
InChI=1S/C6H12N2/c1-2-8-5-3-7(1)4-6-8/h1-6H2 INChIKey=IMNIMPAHZVJRPE-UHFFFAOYSA-N
B3PW91/6-311G**
Point group is D3h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.0000 |
1.2813 |
|
1.2813 |
0.0000 |
0.0000 |
| N2 |
0.0000 |
0.0000 |
-1.2813 |
|
-1.2813 |
-0.0000 |
0.0000 |
| C3 |
0.0000 |
1.3773 |
0.7795 |
|
0.7795 |
-1.3773 |
-0.0000 |
| C4 |
1.1928 |
-0.6886 |
0.7795 |
|
0.7795 |
0.6886 |
1.1928 |
| C5 |
-1.1928 |
-0.6886 |
0.7795 |
|
0.7795 |
0.6886 |
-1.1928 |
| C6 |
0.0000 |
1.3773 |
-0.7795 |
|
-0.7795 |
-1.3773 |
-0.0000 |
| C7 |
-1.1928 |
-0.6886 |
-0.7795 |
|
-0.7795 |
0.6886 |
-1.1928 |
| C8 |
1.1928 |
-0.6886 |
-0.7795 |
|
-0.7795 |
0.6886 |
1.1928 |
| H9 |
0.8818 |
1.8866 |
1.1822 |
|
1.1822 |
-1.8866 |
0.8818 |
| H10 |
-0.8818 |
1.8866 |
1.1822 |
|
1.1822 |
-1.8866 |
-0.8818 |
| H11 |
1.1929 |
-1.7069 |
1.1822 |
|
1.1822 |
1.7069 |
1.1929 |
| H12 |
2.0747 |
-0.1796 |
1.1822 |
|
1.1822 |
0.1796 |
2.0747 |
| H13 |
-2.0747 |
-0.1796 |
1.1822 |
|
1.1822 |
0.1796 |
-2.0747 |
| H14 |
-1.1929 |
-1.7069 |
1.1822 |
|
1.1822 |
1.7069 |
-1.1929 |
| H15 |
-0.8818 |
1.8866 |
-1.1822 |
|
-1.1822 |
-1.8866 |
-0.8818 |
| H16 |
0.8818 |
1.8866 |
-1.1822 |
|
-1.1822 |
-1.8866 |
0.8818 |
| H17 |
-1.1929 |
-1.7069 |
-1.1822 |
|
-1.1822 |
1.7069 |
-1.1929 |
| H18 |
-2.0747 |
-0.1796 |
-1.1822 |
|
-1.1822 |
0.1796 |
-2.0747 |
| H19 |
2.0747 |
-0.1796 |
-1.1822 |
|
-1.1822 |
0.1796 |
2.0747 |
| H20 |
1.1929 |
-1.7069 |
-1.1822 |
|
-1.1822 |
1.7069 |
1.1929 |
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 |
| 2.5626 |
1.4658 |
1.4658 |
1.4658 |
2.4786 |
2.4786 |
2.4786 |
2.0848 |
2.0848 |
2.0848 |
2.0848 |
2.0848 |
2.0848 |
3.2257 |
3.2257 |
3.2257 |
3.2257 |
3.2257 |
3.2257 |
| N2 |
2.5626 |
| 2.4786 |
2.4786 |
2.4786 |
1.4658 |
1.4658 |
1.4658 |
3.2257 |
3.2257 |
3.2257 |
3.2257 |
3.2257 |
3.2257 |
2.0848 |
2.0848 |
2.0848 |
2.0848 |
2.0848 |
2.0848 |
| C3 |
1.4658 |
2.4786 |
| 2.3855 |
2.3855 |
1.5590 |
2.8497 |
2.8497 |
1.0950 |
1.0950 |
3.3313 |
2.6250 |
2.6250 |
3.3313 |
2.2102 |
2.2102 |
3.8449 |
3.2521 |
3.2521 |
3.8449 |
| C4 |
1.4658 |
2.4786 |
2.3855 |
| 2.3855 |
2.8497 |
2.8497 |
1.5590 |
2.6250 |
3.3313 |
1.0950 |
1.0950 |
3.3313 |
2.6250 |
3.8449 |
3.2521 |
3.2521 |
3.8449 |
2.2102 |
2.2102 |
| C5 |
1.4658 |
2.4786 |
2.3855 |
2.3855 |
| 2.8497 |
1.5590 |
2.8497 |
3.3313 |
2.6250 |
2.6250 |
3.3313 |
1.0950 |
1.0950 |
3.2521 |
3.8449 |
2.2102 |
2.2102 |
3.8449 |
3.2521 |
| C6 |
2.4786 |
1.4658 |
1.5590 |
2.8497 |
2.8497 |
| 2.3855 |
2.3855 |
2.2102 |
2.2102 |
3.8449 |
3.2521 |
3.2521 |
3.8449 |
1.0950 |
1.0950 |
3.3313 |
2.6250 |
2.6250 |
3.3313 |
| C7 |
2.4786 |
1.4658 |
2.8497 |
2.8497 |
1.5590 |
2.3855 |
| 2.3855 |
3.8449 |
3.2521 |
3.2521 |
3.8449 |
2.2102 |
2.2102 |
2.6250 |
3.3313 |
1.0950 |
1.0950 |
3.3313 |
2.6250 |
| C8 |
2.4786 |
1.4658 |
2.8497 |
1.5590 |
2.8497 |
2.3855 |
2.3855 |
| 3.2521 |
3.8449 |
2.2102 |
2.2102 |
3.8449 |
3.2521 |
3.3313 |
2.6250 |
2.6250 |
3.3313 |
1.0950 |
1.0950 |
| H9 |
2.0848 |
3.2257 |
1.0950 |
2.6250 |
3.3313 |
2.2102 |
3.8449 |
3.2521 |
| 1.7636 |
3.6069 |
2.3858 |
3.6069 |
4.1494 |
2.9496 |
2.3643 |
4.7757 |
4.3128 |
3.3589 |
4.3128 |
| H10 |
2.0848 |
3.2257 |
1.0950 |
3.3313 |
2.6250 |
2.2102 |
3.2521 |
3.8449 |
1.7636 |
| 4.1494 |
3.6069 |
2.3858 |
3.6069 |
2.3643 |
2.9496 |
4.3128 |
3.3589 |
4.3128 |
4.7757 |
| H11 |
2.0848 |
3.2257 |
3.3313 |
1.0950 |
2.6250 |
3.8449 |
3.2521 |
2.2102 |
3.6069 |
4.1494 |
| 1.7636 |
3.6069 |
2.3858 |
4.7757 |
4.3128 |
3.3589 |
4.3128 |
2.9496 |
2.3643 |
| H12 |
2.0848 |
3.2257 |
2.6250 |
1.0950 |
3.3313 |
3.2521 |
3.8449 |
2.2102 |
2.3858 |
3.6069 |
1.7636 |
| 4.1494 |
3.6069 |
4.3128 |
3.3589 |
4.3128 |
4.7757 |
2.3643 |
2.9496 |
| H13 |
2.0848 |
3.2257 |
2.6250 |
3.3313 |
1.0950 |
3.2521 |
2.2102 |
3.8449 |
3.6069 |
2.3858 |
3.6069 |
4.1494 |
| 1.7636 |
3.3589 |
4.3128 |
2.9496 |
2.3643 |
4.7757 |
4.3128 |
| H14 |
2.0848 |
3.2257 |
3.3313 |
2.6250 |
1.0950 |
3.8449 |
2.2102 |
3.2521 |
4.1494 |
3.6069 |
2.3858 |
3.6069 |
1.7636 |
| 4.3128 |
4.7757 |
2.3643 |
2.9496 |
4.3128 |
3.3589 |
| H15 |
3.2257 |
2.0848 |
2.2102 |
3.8449 |
3.2521 |
1.0950 |
2.6250 |
3.3313 |
2.9496 |
2.3643 |
4.7757 |
4.3128 |
3.3589 |
4.3128 |
| 1.7636 |
3.6069 |
2.3858 |
3.6069 |
4.1494 |
| H16 |
3.2257 |
2.0848 |
2.2102 |
3.2521 |
3.8449 |
1.0950 |
3.3313 |
2.6250 |
2.3643 |
2.9496 |
4.3128 |
3.3589 |
4.3128 |
4.7757 |
1.7636 |
| 4.1494 |
3.6069 |
2.3858 |
3.6069 |
| H17 |
3.2257 |
2.0848 |
3.8449 |
3.2521 |
2.2102 |
3.3313 |
1.0950 |
2.6250 |
4.7757 |
4.3128 |
3.3589 |
4.3128 |
2.9496 |
2.3643 |
3.6069 |
4.1494 |
| 1.7636 |
3.6069 |
2.3858 |
| H18 |
3.2257 |
2.0848 |
3.2521 |
3.8449 |
2.2102 |
2.6250 |
1.0950 |
3.3313 |
4.3128 |
3.3589 |
4.3128 |
4.7757 |
2.3643 |
2.9496 |
2.3858 |
3.6069 |
1.7636 |
| 4.1494 |
3.6069 |
| H19 |
3.2257 |
2.0848 |
3.2521 |
2.2102 |
3.8449 |
2.6250 |
3.3313 |
1.0950 |
3.3589 |
4.3128 |
2.9496 |
2.3643 |
4.7757 |
4.3128 |
3.6069 |
2.3858 |
3.6069 |
4.1494 |
| 1.7636 |
| H20 |
3.2257 |
2.0848 |
3.8449 |
2.2102 |
3.2521 |
3.3313 |
2.6250 |
1.0950 |
4.3128 |
4.7757 |
2.3643 |
2.9496 |
4.3128 |
3.3589 |
4.1494 |
3.6069 |
2.3858 |
3.6069 |
1.7636 |
|
Maximum atom distance is 4.7757Å
between atoms H12 and H18.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
C6 |
110.019 |
|
N1 |
C4 |
C8 |
110.019 |
|
N1 |
C5 |
C7 |
110.019 |
|
N2 |
C6 |
C3 |
110.019 |
|
N2 |
C7 |
C5 |
110.019 |
|
N2 |
C8 |
C4 |
110.019 |
|
C3 |
N1 |
C4 |
108.918 |
|
C3 |
N1 |
C5 |
108.918 |
|
C4 |
N1 |
C5 |
108.918 |
|
C6 |
N2 |
C7 |
108.918 |
|
C6 |
N2 |
C8 |
108.918 |
|
C7 |
N2 |
C8 |
108.918 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H9 |
108.125 |
|
N1 |
C3 |
H10 |
108.125 |
|
N1 |
C4 |
H11 |
108.125 |
|
N1 |
C4 |
H12 |
108.125 |
|
N1 |
C5 |
H13 |
108.125 |
|
N1 |
C5 |
H14 |
108.125 |
|
N2 |
C6 |
H15 |
108.125 |
|
N2 |
C6 |
H16 |
108.125 |
|
N2 |
C7 |
H17 |
108.125 |
|
N2 |
C7 |
H18 |
108.125 |
|
N2 |
C8 |
H19 |
108.125 |
|
N2 |
C8 |
H20 |
108.125 |
|
C3 |
C6 |
H15 |
111.576 |
|
C3 |
C6 |
H16 |
111.576 |
|
C4 |
C8 |
H19 |
111.576 |
|
C4 |
C8 |
H20 |
111.576 |
|
C5 |
C6 |
H15 |
101.612 |
|
C5 |
C6 |
H16 |
151.090 |
|
C6 |
C3 |
H9 |
111.576 |
|
C6 |
C3 |
H10 |
111.576 |
|
C7 |
C5 |
H13 |
111.576 |
|
C7 |
C5 |
H14 |
111.576 |
|
C8 |
C4 |
H11 |
111.576 |
|
C8 |
C4 |
H12 |
111.576 |
|
H9 |
C3 |
H10 |
107.273 |
|
H11 |
C4 |
H12 |
107.273 |
|
H13 |
C5 |
H14 |
107.273 |
|
H15 |
C6 |
H16 |
107.273 |
|
H17 |
C7 |
H18 |
107.273 |
|
H19 |
C8 |
H20 |
107.273 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.