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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
QCISD/TZVP
Point group is D3
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.0000 |
1.2906 |
|
0.0000 |
1.2906 |
0.0000 |
| N2 |
0.0000 |
0.0000 |
-1.2906 |
|
-0.0000 |
-1.2906 |
0.0000 |
| C3 |
0.0870 |
1.3741 |
0.7734 |
|
1.3741 |
0.7734 |
0.0870 |
| C4 |
1.1465 |
-0.7624 |
0.7734 |
|
-0.7624 |
0.7734 |
1.1465 |
| C5 |
-1.2335 |
-0.6117 |
0.7734 |
|
-0.6117 |
0.7734 |
-1.2335 |
| C6 |
-0.0870 |
1.3741 |
-0.7734 |
|
1.3741 |
-0.7734 |
-0.0870 |
| C7 |
-1.1465 |
-0.7624 |
-0.7734 |
|
-0.7624 |
-0.7734 |
-1.1465 |
| C8 |
1.2335 |
-0.6117 |
-0.7734 |
|
-0.6117 |
-0.7734 |
1.2335 |
| H9 |
1.0635 |
1.7740 |
1.0612 |
|
1.7740 |
1.0612 |
1.0635 |
| H10 |
-0.6771 |
1.9837 |
1.2635 |
|
1.9837 |
1.2635 |
-0.6771 |
| H11 |
1.0046 |
-1.8080 |
1.0612 |
|
-1.8080 |
1.0612 |
1.0046 |
| H12 |
2.0565 |
-0.4055 |
1.2635 |
|
-0.4055 |
1.2635 |
2.0565 |
| H13 |
-2.0681 |
0.0340 |
1.0612 |
|
0.0340 |
1.0612 |
-2.0681 |
| H14 |
-1.3794 |
-1.5782 |
1.2635 |
|
-1.5782 |
1.2635 |
-1.3794 |
| H15 |
-1.0635 |
1.7740 |
-1.0612 |
|
1.7740 |
-1.0612 |
-1.0635 |
| H16 |
0.6771 |
1.9837 |
-1.2635 |
|
1.9837 |
-1.2635 |
0.6771 |
| H17 |
-1.0046 |
-1.8080 |
-1.0612 |
|
-1.8080 |
-1.0612 |
-1.0046 |
| H18 |
-2.0565 |
-0.4055 |
-1.2635 |
|
-0.4055 |
-1.2635 |
-2.0565 |
| H19 |
2.0681 |
0.0340 |
-1.0612 |
|
0.0340 |
-1.0612 |
2.0681 |
| H20 |
1.3794 |
-1.5782 |
-1.2635 |
|
-1.5782 |
-1.2635 |
1.3794 |
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 |
| 2.5811 |
1.4708 |
1.4708 |
1.4708 |
2.4811 |
2.4811 |
2.4811 |
2.0811 |
2.0962 |
2.0811 |
2.0962 |
2.0811 |
2.0962 |
3.1319 |
3.3040 |
3.1319 |
3.3040 |
3.1319 |
3.3040 |
| N2 |
2.5811 |
| 2.4811 |
2.4811 |
2.4811 |
1.4708 |
1.4708 |
1.4708 |
3.1319 |
3.3040 |
3.1319 |
3.3040 |
3.1319 |
3.3040 |
2.0811 |
2.0962 |
2.0811 |
2.0962 |
2.0811 |
2.0962 |
| C3 |
1.4708 |
2.4811 |
| 2.3848 |
2.3848 |
1.5566 |
2.9119 |
2.7660 |
1.0937 |
1.0934 |
3.3243 |
2.6993 |
2.5541 |
3.3327 |
2.2021 |
2.2065 |
3.8319 |
3.4512 |
3.0144 |
3.8125 |
| C4 |
1.4708 |
2.4811 |
2.3848 |
| 2.3848 |
2.9119 |
2.7660 |
1.5566 |
2.5541 |
3.3327 |
1.0937 |
1.0934 |
3.3243 |
2.6993 |
3.8319 |
3.4512 |
3.0144 |
3.8125 |
2.2021 |
2.2065 |
| C5 |
1.4708 |
2.4811 |
2.3848 |
2.3848 |
| 2.7660 |
1.5566 |
2.9119 |
3.3243 |
2.6993 |
2.5541 |
3.3327 |
1.0937 |
1.0934 |
3.0144 |
3.8125 |
2.2021 |
2.2065 |
3.8319 |
3.4512 |
| C6 |
2.4811 |
1.4708 |
1.5566 |
2.9119 |
2.7660 |
| 2.3848 |
2.3848 |
2.2021 |
2.2065 |
3.8319 |
3.4512 |
3.0144 |
3.8125 |
1.0937 |
1.0934 |
3.3243 |
2.6993 |
2.5541 |
3.3327 |
| C7 |
2.4811 |
1.4708 |
2.9119 |
2.7660 |
1.5566 |
2.3848 |
| 2.3848 |
3.8319 |
3.4512 |
3.0144 |
3.8125 |
2.2021 |
2.2065 |
2.5541 |
3.3327 |
1.0937 |
1.0934 |
3.3243 |
2.6993 |
| C8 |
2.4811 |
1.4708 |
2.7660 |
1.5566 |
2.9119 |
2.3848 |
2.3848 |
| 3.0144 |
3.8125 |
2.2021 |
2.2065 |
3.8319 |
3.4512 |
3.3243 |
2.6993 |
2.5541 |
3.3327 |
1.0937 |
1.0934 |
| H9 |
2.0811 |
3.1319 |
1.0937 |
2.5541 |
3.3243 |
2.2021 |
3.8319 |
3.0144 |
| 1.7648 |
3.5825 |
2.4036 |
3.5825 |
4.1528 |
3.0048 |
2.3659 |
4.6489 |
4.4597 |
2.9225 |
4.0916 |
| H10 |
2.0962 |
3.3040 |
1.0934 |
3.3327 |
2.6993 |
2.2065 |
3.4512 |
3.8125 |
1.7648 |
| 4.1528 |
3.6305 |
2.4036 |
3.6305 |
2.3659 |
2.8669 |
4.4597 |
3.7412 |
4.0916 |
4.8272 |
| H11 |
2.0811 |
3.1319 |
3.3243 |
1.0937 |
2.5541 |
3.8319 |
3.0144 |
2.2021 |
3.5825 |
4.1528 |
| 1.7648 |
3.5825 |
2.4036 |
4.6489 |
4.4597 |
2.9225 |
4.0916 |
3.0048 |
2.3659 |
| H12 |
2.0962 |
3.3040 |
2.6993 |
1.0934 |
3.3327 |
3.4512 |
3.8125 |
2.2065 |
2.4036 |
3.6305 |
1.7648 |
| 4.1528 |
3.6305 |
4.4597 |
3.7412 |
4.0916 |
4.8272 |
2.3659 |
2.8669 |
| H13 |
2.0811 |
3.1319 |
2.5541 |
3.3243 |
1.0937 |
3.0144 |
2.2021 |
3.8319 |
3.5825 |
2.4036 |
3.5825 |
4.1528 |
| 1.7648 |
2.9225 |
4.0916 |
3.0048 |
2.3659 |
4.6489 |
4.4597 |
| H14 |
2.0962 |
3.3040 |
3.3327 |
2.6993 |
1.0934 |
3.8125 |
2.2065 |
3.4512 |
4.1528 |
3.6305 |
2.4036 |
3.6305 |
1.7648 |
| 4.0916 |
4.8272 |
2.3659 |
2.8669 |
4.4597 |
3.7412 |
| H15 |
3.1319 |
2.0811 |
2.2021 |
3.8319 |
3.0144 |
1.0937 |
2.5541 |
3.3243 |
3.0048 |
2.3659 |
4.6489 |
4.4597 |
2.9225 |
4.0916 |
| 1.7648 |
3.5825 |
2.4036 |
3.5825 |
4.1528 |
| H16 |
3.3040 |
2.0962 |
2.2065 |
3.4512 |
3.8125 |
1.0934 |
3.3327 |
2.6993 |
2.3659 |
2.8669 |
4.4597 |
3.7412 |
4.0916 |
4.8272 |
1.7648 |
| 4.1528 |
3.6305 |
2.4036 |
3.6305 |
| H17 |
3.1319 |
2.0811 |
3.8319 |
3.0144 |
2.2021 |
3.3243 |
1.0937 |
2.5541 |
4.6489 |
4.4597 |
2.9225 |
4.0916 |
3.0048 |
2.3659 |
3.5825 |
4.1528 |
| 1.7648 |
3.5825 |
2.4036 |
| H18 |
3.3040 |
2.0962 |
3.4512 |
3.8125 |
2.2065 |
2.6993 |
1.0934 |
3.3327 |
4.4597 |
3.7412 |
4.0916 |
4.8272 |
2.3659 |
2.8669 |
2.4036 |
3.6305 |
1.7648 |
| 4.1528 |
3.6305 |
| H19 |
3.1319 |
2.0811 |
3.0144 |
2.2021 |
3.8319 |
2.5541 |
3.3243 |
1.0937 |
2.9225 |
4.0916 |
3.0048 |
2.3659 |
4.6489 |
4.4597 |
3.5825 |
2.4036 |
3.5825 |
4.1528 |
| 1.7648 |
| H20 |
3.3040 |
2.0962 |
3.8125 |
2.2065 |
3.4512 |
3.3327 |
2.6993 |
1.0934 |
4.0916 |
4.8272 |
2.3659 |
2.8669 |
4.4597 |
3.7412 |
4.1528 |
3.6305 |
2.4036 |
3.6305 |
1.7648 |
|
Maximum atom distance is 4.8272Å
between atoms H12 and H18.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
C6 |
110.047 |
|
N1 |
C4 |
C8 |
110.047 |
|
N1 |
C5 |
C7 |
110.047 |
|
N2 |
C6 |
C3 |
110.047 |
|
N2 |
C7 |
C5 |
110.047 |
|
N2 |
C8 |
C4 |
110.047 |
|
C3 |
N1 |
C4 |
108.334 |
|
C3 |
N1 |
C5 |
108.334 |
|
C4 |
N1 |
C5 |
108.334 |
|
C6 |
N2 |
C7 |
108.334 |
|
C6 |
N2 |
C8 |
108.334 |
|
C7 |
N2 |
C8 |
108.334 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H9 |
107.570 |
|
N1 |
C3 |
H10 |
108.778 |
|
N1 |
C4 |
H11 |
107.570 |
|
N1 |
C4 |
H12 |
108.778 |
|
N1 |
C5 |
H13 |
107.570 |
|
N1 |
C5 |
H14 |
108.778 |
|
N2 |
C6 |
H15 |
107.570 |
|
N2 |
C6 |
H16 |
108.778 |
|
N2 |
C7 |
H17 |
107.570 |
|
N2 |
C7 |
H18 |
108.778 |
|
N2 |
C8 |
H19 |
107.570 |
|
N2 |
C8 |
H20 |
108.778 |
|
C3 |
C6 |
H15 |
111.180 |
|
C3 |
C6 |
H16 |
111.548 |
|
C4 |
C8 |
H19 |
111.180 |
|
C4 |
C8 |
H20 |
111.548 |
|
C5 |
C6 |
H15 |
92.267 |
|
C5 |
C6 |
H16 |
160.145 |
|
C6 |
C3 |
H9 |
111.180 |
|
C6 |
C3 |
H10 |
111.548 |
|
C7 |
C5 |
H13 |
111.180 |
|
C7 |
C5 |
H14 |
111.548 |
|
C8 |
C4 |
H11 |
111.180 |
|
C8 |
C4 |
H12 |
111.548 |
|
H9 |
C3 |
H10 |
107.586 |
|
H11 |
C4 |
H12 |
107.586 |
|
H13 |
C5 |
H14 |
107.586 |
|
H15 |
C6 |
H16 |
107.586 |
|
H17 |
C7 |
H18 |
107.586 |
|
H19 |
C8 |
H20 |
107.586 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.