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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
MP2=FULL/6-31+G**
Point group is D3
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.0000 |
1.2862 |
|
1.2862 |
0.0000 |
0.0000 |
| N2 |
0.0000 |
0.0000 |
-1.2862 |
|
-1.2862 |
0.0000 |
0.0000 |
| C3 |
0.0728 |
1.3754 |
0.7726 |
|
0.7726 |
-0.8876 |
1.0532 |
| C4 |
1.1547 |
-0.7508 |
0.7726 |
|
0.7726 |
1.3559 |
0.2420 |
| C5 |
-1.2276 |
-0.6246 |
0.7726 |
|
0.7726 |
-0.4683 |
-1.2953 |
| C6 |
-0.0728 |
1.3754 |
-0.7726 |
|
-0.7726 |
-0.9938 |
0.9536 |
| C7 |
-1.1547 |
-0.7508 |
-0.7726 |
|
-0.7726 |
-0.3289 |
-1.3375 |
| C8 |
1.2276 |
-0.6246 |
-0.7726 |
|
-0.7726 |
1.3228 |
0.3839 |
| H9 |
1.0336 |
1.7903 |
1.0832 |
|
1.0832 |
-0.4705 |
2.0130 |
| H10 |
-0.7120 |
1.9632 |
1.2521 |
|
1.2521 |
-1.8622 |
0.9453 |
| H11 |
1.0337 |
-1.7903 |
1.0832 |
|
1.0832 |
1.9786 |
-0.5991 |
| H12 |
2.0562 |
-0.3650 |
1.2521 |
|
1.2521 |
1.7497 |
1.1401 |
| H13 |
-2.0673 |
-0.0001 |
1.0832 |
|
1.0832 |
-1.5081 |
-1.4139 |
| H14 |
-1.3442 |
-1.5983 |
1.2521 |
|
1.2521 |
0.1125 |
-2.0853 |
| H15 |
-1.0336 |
1.7903 |
-1.0832 |
|
-1.0832 |
-1.9785 |
0.5992 |
| H16 |
0.7120 |
1.9632 |
-1.2521 |
|
-1.2521 |
-0.8233 |
1.9193 |
| H17 |
-1.0337 |
-1.7903 |
-1.0832 |
|
-1.0832 |
0.4703 |
-2.0131 |
| H18 |
-2.0562 |
-0.3650 |
-1.2521 |
|
-1.2521 |
-1.2505 |
-1.6726 |
| H19 |
2.0673 |
-0.0001 |
-1.0832 |
|
-1.0832 |
1.5082 |
1.4138 |
| H20 |
1.3442 |
-1.5983 |
-1.2521 |
|
-1.2521 |
2.0738 |
-0.2466 |
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 |
| 2.5724 |
1.4700 |
1.4700 |
1.4700 |
2.4770 |
2.4770 |
2.4770 |
2.0772 |
2.0887 |
2.0772 |
2.0887 |
2.0772 |
2.0887 |
3.1445 |
3.2870 |
3.1445 |
3.2870 |
3.1445 |
3.2870 |
| N2 |
2.5724 |
| 2.4770 |
2.4770 |
2.4770 |
1.4700 |
1.4700 |
1.4700 |
3.1445 |
3.2870 |
3.1445 |
3.2870 |
3.1445 |
3.2870 |
2.0772 |
2.0887 |
2.0772 |
2.0887 |
2.0772 |
2.0887 |
| C3 |
1.4700 |
2.4770 |
| 2.3856 |
2.3856 |
1.5521 |
2.9009 |
2.7787 |
1.0916 |
1.0916 |
3.3228 |
2.6819 |
2.5629 |
3.3288 |
2.2001 |
2.2031 |
3.8327 |
3.4149 |
3.0518 |
3.8156 |
| C4 |
1.4700 |
2.4770 |
2.3856 |
| 2.3856 |
2.9009 |
2.7787 |
1.5521 |
2.5629 |
3.3288 |
1.0916 |
1.0916 |
3.3228 |
2.6819 |
3.8327 |
3.4149 |
3.0518 |
3.8156 |
2.2001 |
2.2031 |
| C5 |
1.4700 |
2.4770 |
2.3856 |
2.3856 |
| 2.7787 |
1.5521 |
2.9009 |
3.3228 |
2.6819 |
2.5629 |
3.3288 |
1.0916 |
1.0916 |
3.0518 |
3.8156 |
2.2001 |
2.2031 |
3.8327 |
3.4149 |
| C6 |
2.4770 |
1.4700 |
1.5521 |
2.9009 |
2.7787 |
| 2.3856 |
2.3856 |
2.2001 |
2.2031 |
3.8327 |
3.4149 |
3.0518 |
3.8156 |
1.0916 |
1.0916 |
3.3228 |
2.6819 |
2.5629 |
3.3288 |
| C7 |
2.4770 |
1.4700 |
2.9009 |
2.7787 |
1.5521 |
2.3856 |
| 2.3856 |
3.8327 |
3.4149 |
3.0518 |
3.8156 |
2.2001 |
2.2031 |
2.5629 |
3.3288 |
1.0916 |
1.0916 |
3.3228 |
2.6819 |
| C8 |
2.4770 |
1.4700 |
2.7787 |
1.5521 |
2.9009 |
2.3856 |
2.3856 |
| 3.0518 |
3.8156 |
2.2001 |
2.2031 |
3.8327 |
3.4149 |
3.3228 |
2.6819 |
2.5629 |
3.3288 |
1.0916 |
1.0916 |
| H9 |
2.0772 |
3.1445 |
1.0916 |
2.5629 |
3.3228 |
2.2001 |
3.8327 |
3.0518 |
| 1.7623 |
3.5806 |
2.3916 |
3.5806 |
4.1431 |
2.9944 |
2.3637 |
4.6677 |
4.4324 |
2.9946 |
4.1271 |
| H10 |
2.0887 |
3.2870 |
1.0916 |
3.3288 |
2.6819 |
2.2031 |
3.4149 |
3.8156 |
1.7623 |
| 4.1431 |
3.6172 |
2.3916 |
3.6172 |
2.3637 |
2.8809 |
4.4324 |
3.6741 |
4.1271 |
4.8150 |
| H11 |
2.0772 |
3.1445 |
3.3228 |
1.0916 |
2.5629 |
3.8327 |
3.0518 |
2.2001 |
3.5806 |
4.1431 |
| 1.7623 |
3.5806 |
2.3916 |
4.6677 |
4.4324 |
2.9946 |
4.1271 |
2.9944 |
2.3637 |
| H12 |
2.0887 |
3.2870 |
2.6819 |
1.0916 |
3.3288 |
3.4149 |
3.8156 |
2.2031 |
2.3916 |
3.6172 |
1.7623 |
| 4.1431 |
3.6172 |
4.4324 |
3.6741 |
4.1271 |
4.8150 |
2.3637 |
2.8809 |
| H13 |
2.0772 |
3.1445 |
2.5629 |
3.3228 |
1.0916 |
3.0518 |
2.2001 |
3.8327 |
3.5806 |
2.3916 |
3.5806 |
4.1431 |
| 1.7623 |
2.9946 |
4.1271 |
2.9944 |
2.3637 |
4.6677 |
4.4324 |
| H14 |
2.0887 |
3.2870 |
3.3288 |
2.6819 |
1.0916 |
3.8156 |
2.2031 |
3.4149 |
4.1431 |
3.6172 |
2.3916 |
3.6172 |
1.7623 |
| 4.1271 |
4.8150 |
2.3637 |
2.8809 |
4.4324 |
3.6741 |
| H15 |
3.1445 |
2.0772 |
2.2001 |
3.8327 |
3.0518 |
1.0916 |
2.5629 |
3.3228 |
2.9944 |
2.3637 |
4.6677 |
4.4324 |
2.9946 |
4.1271 |
| 1.7623 |
3.5806 |
2.3916 |
3.5806 |
4.1431 |
| H16 |
3.2870 |
2.0887 |
2.2031 |
3.4149 |
3.8156 |
1.0916 |
3.3288 |
2.6819 |
2.3637 |
2.8809 |
4.4324 |
3.6741 |
4.1271 |
4.8150 |
1.7623 |
| 4.1431 |
3.6172 |
2.3916 |
3.6172 |
| H17 |
3.1445 |
2.0772 |
3.8327 |
3.0518 |
2.2001 |
3.3228 |
1.0916 |
2.5629 |
4.6677 |
4.4324 |
2.9946 |
4.1271 |
2.9944 |
2.3637 |
3.5806 |
4.1431 |
| 1.7623 |
3.5806 |
2.3916 |
| H18 |
3.2870 |
2.0887 |
3.4149 |
3.8156 |
2.2031 |
2.6819 |
1.0916 |
3.3288 |
4.4324 |
3.6741 |
4.1271 |
4.8150 |
2.3637 |
2.8809 |
2.3916 |
3.6172 |
1.7623 |
| 4.1431 |
3.6172 |
| H19 |
3.1445 |
2.0772 |
3.0518 |
2.2001 |
3.8327 |
2.5629 |
3.3228 |
1.0916 |
2.9946 |
4.1271 |
2.9944 |
2.3637 |
4.6677 |
4.4324 |
3.5806 |
2.3916 |
3.5806 |
4.1431 |
| 1.7623 |
| H20 |
3.2870 |
2.0887 |
3.8156 |
2.2031 |
3.4149 |
3.3288 |
2.6819 |
1.0916 |
4.1271 |
4.8150 |
2.3637 |
2.8809 |
4.4324 |
3.6741 |
4.1431 |
3.6172 |
2.3916 |
3.6172 |
1.7623 |
|
Maximum atom distance is 4.8150Å
between atoms H10 and H20.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
C6 |
110.071 |
|
N1 |
C4 |
C8 |
110.071 |
|
N1 |
C5 |
C7 |
110.071 |
|
N2 |
C6 |
C3 |
110.071 |
|
N2 |
C7 |
C5 |
110.071 |
|
N2 |
C8 |
C4 |
110.071 |
|
C3 |
N1 |
C4 |
108.476 |
|
C3 |
N1 |
C5 |
108.476 |
|
C4 |
N1 |
C5 |
108.476 |
|
C6 |
N2 |
C7 |
108.476 |
|
C6 |
N2 |
C8 |
108.476 |
|
C7 |
N2 |
C8 |
108.476 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H9 |
107.448 |
|
N1 |
C3 |
H10 |
108.346 |
|
N1 |
C4 |
H11 |
107.448 |
|
N1 |
C4 |
H12 |
108.346 |
|
N1 |
C5 |
H13 |
107.448 |
|
N1 |
C5 |
H14 |
108.346 |
|
N2 |
C6 |
H15 |
107.448 |
|
N2 |
C6 |
H16 |
108.346 |
|
N2 |
C7 |
H17 |
107.448 |
|
N2 |
C7 |
H18 |
108.346 |
|
N2 |
C8 |
H19 |
107.448 |
|
N2 |
C8 |
H20 |
108.346 |
|
C3 |
C6 |
H15 |
111.463 |
|
C3 |
C6 |
H16 |
111.708 |
|
C4 |
C8 |
H19 |
111.463 |
|
C4 |
C8 |
H20 |
111.708 |
|
C5 |
C6 |
H15 |
93.790 |
|
C5 |
C6 |
H16 |
158.546 |
|
C6 |
C3 |
H9 |
111.463 |
|
C6 |
C3 |
H10 |
111.708 |
|
C7 |
C5 |
H13 |
111.463 |
|
C7 |
C5 |
H14 |
111.708 |
|
C8 |
C4 |
H11 |
111.463 |
|
C8 |
C4 |
H12 |
111.708 |
|
H9 |
C3 |
H10 |
107.644 |
|
H11 |
C4 |
H12 |
107.644 |
|
H13 |
C5 |
H14 |
107.644 |
|
H15 |
C6 |
H16 |
107.644 |
|
H17 |
C7 |
H18 |
107.644 |
|
H19 |
C8 |
H20 |
107.644 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.