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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 C24H12 (Coronene)
1A1G D6H
1910171554
InChI=1S/C24H12/c1-2-14-5-6-16-9-11-18-12-10-17-8-7-15-4-3-13(1)19-20(14)22(16)24(18)23(17)21(15)19/h1-12H INChIKey=VPUGDVKSAQVFFS-UHFFFAOYSA-N
G3
This model chemistry uses a geometry from
MP2=FULL/6-31G*
Point group is D6h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.4225 |
0.0000 |
|
1.4225 |
0.0000 |
0.0000 |
| C2 |
1.2319 |
0.7113 |
0.0000 |
|
0.7113 |
1.2319 |
0.0000 |
| C3 |
1.2319 |
-0.7113 |
0.0000 |
|
-0.7113 |
1.2319 |
0.0000 |
| C4 |
0.0000 |
-1.4225 |
0.0000 |
|
-1.4225 |
0.0000 |
0.0000 |
| C5 |
-1.2319 |
-0.7113 |
0.0000 |
|
-0.7113 |
-1.2319 |
0.0000 |
| C6 |
-1.2319 |
0.7113 |
0.0000 |
|
0.7113 |
-1.2319 |
0.0000 |
| C7 |
0.0000 |
2.8445 |
0.0000 |
|
2.8445 |
0.0000 |
0.0000 |
| C8 |
2.4634 |
1.4222 |
0.0000 |
|
1.4222 |
2.4634 |
0.0000 |
| C9 |
2.4634 |
-1.4222 |
0.0000 |
|
-1.4222 |
2.4634 |
0.0000 |
| C10 |
0.0000 |
-2.8445 |
0.0000 |
|
-2.8445 |
0.0000 |
0.0000 |
| C11 |
-2.4634 |
-1.4222 |
0.0000 |
|
-1.4222 |
-2.4634 |
0.0000 |
| C12 |
-2.4634 |
1.4222 |
0.0000 |
|
1.4222 |
-2.4634 |
0.0000 |
| C13 |
1.2435 |
3.5289 |
0.0000 |
|
3.5289 |
1.2435 |
0.0000 |
| C14 |
2.4344 |
2.8414 |
0.0000 |
|
2.8414 |
2.4344 |
0.0000 |
| C15 |
3.6779 |
0.6875 |
0.0000 |
|
0.6875 |
3.6779 |
0.0000 |
| C16 |
3.6779 |
-0.6875 |
0.0000 |
|
-0.6875 |
3.6779 |
0.0000 |
| C17 |
2.4344 |
-2.8414 |
0.0000 |
|
-2.8414 |
2.4344 |
0.0000 |
| C18 |
1.2435 |
-3.5289 |
0.0000 |
|
-3.5289 |
1.2435 |
0.0000 |
| C19 |
-1.2435 |
-3.5289 |
0.0000 |
|
-3.5289 |
-1.2435 |
0.0000 |
| C20 |
-2.4344 |
-2.8414 |
0.0000 |
|
-2.8414 |
-2.4344 |
0.0000 |
| C21 |
-3.6779 |
-0.6875 |
0.0000 |
|
-0.6875 |
-3.6779 |
0.0000 |
| C22 |
-3.6779 |
0.6875 |
0.0000 |
|
0.6875 |
-3.6779 |
0.0000 |
| C23 |
-2.4344 |
2.8414 |
0.0000 |
|
2.8414 |
-2.4344 |
0.0000 |
| C24 |
-1.2435 |
3.5289 |
0.0000 |
|
3.5289 |
-1.2435 |
0.0000 |
| H25 |
1.2430 |
4.6181 |
0.0000 |
|
4.6181 |
1.2430 |
0.0000 |
| H26 |
3.3779 |
3.3855 |
0.0000 |
|
3.3855 |
3.3779 |
0.0000 |
| H27 |
4.6209 |
1.2326 |
0.0000 |
|
1.2326 |
4.6209 |
0.0000 |
| H28 |
4.6209 |
-1.2326 |
0.0000 |
|
-1.2326 |
4.6209 |
0.0000 |
| H29 |
3.3779 |
-3.3855 |
0.0000 |
|
-3.3855 |
3.3779 |
0.0000 |
| H30 |
1.2430 |
-4.6181 |
0.0000 |
|
-4.6181 |
1.2430 |
0.0000 |
| H31 |
-1.2430 |
-4.6181 |
0.0000 |
|
-4.6181 |
-1.2430 |
0.0000 |
| H32 |
-3.3779 |
-3.3855 |
0.0000 |
|
-3.3855 |
-3.3779 |
0.0000 |
| H33 |
-4.6209 |
-1.2326 |
0.0000 |
|
-1.2326 |
-4.6209 |
0.0000 |
| H34 |
-4.6209 |
1.2326 |
0.0000 |
|
1.2326 |
-4.6209 |
0.0000 |
| H35 |
-3.3779 |
3.3855 |
0.0000 |
|
3.3855 |
-3.3779 |
0.0000 |
| H36 |
-1.2430 |
4.6181 |
0.0000 |
|
4.6181 |
-1.2430 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
C9 |
C10 |
C11 |
C12 |
C13 |
C14 |
C15 |
C16 |
C17 |
C18 |
C19 |
C20 |
C21 |
C22 |
C23 |
C24 |
H25 |
H26 |
H27 |
H28 |
H29 |
H30 |
H31 |
H32 |
H33 |
H34 |
H35 |
H36 |
| C1 |
|
1.4225 |
2.4638 |
2.8450 |
2.4638 |
1.4225 |
1.4220 |
2.4634 |
3.7631 |
4.2670 |
3.7631 |
2.4634 |
2.4461 |
2.8177 |
3.7506 |
4.2402 |
4.9099 |
5.1052 |
5.1052 |
4.9099 |
4.2402 |
3.7506 |
2.8177 |
2.4461 |
3.4289 |
3.9069 |
4.6248 |
5.3294 |
5.8760 |
6.1672 |
6.1672 |
5.8760 |
5.3294 |
4.6248 |
3.9069 |
3.4289 |
| C2 |
1.4225 |
|
1.4225 |
2.4638 |
2.8450 |
2.4638 |
2.4634 |
1.4220 |
2.4634 |
3.7631 |
4.2670 |
3.7631 |
2.8177 |
2.4461 |
2.4461 |
2.8177 |
3.7506 |
4.2402 |
4.9099 |
5.1052 |
5.1052 |
4.9099 |
4.2402 |
3.7506 |
3.9069 |
3.4289 |
3.4289 |
3.9069 |
4.6248 |
5.3294 |
5.8760 |
6.1672 |
6.1672 |
5.8760 |
5.3294 |
4.6248 |
| C3 |
2.4638 |
1.4225 |
|
1.4225 |
2.4638 |
2.8450 |
3.7631 |
2.4634 |
1.4220 |
2.4634 |
3.7631 |
4.2670 |
4.2402 |
3.7506 |
2.8177 |
2.4461 |
2.4461 |
2.8177 |
3.7506 |
4.2402 |
4.9099 |
5.1052 |
5.1052 |
4.9099 |
5.3294 |
4.6248 |
3.9069 |
3.4289 |
3.4289 |
3.9069 |
4.6248 |
5.3294 |
5.8760 |
6.1672 |
6.1672 |
5.8760 |
| C4 |
2.8450 |
2.4638 |
1.4225 |
|
1.4225 |
2.4638 |
4.2670 |
3.7631 |
2.4634 |
1.4220 |
2.4634 |
3.7631 |
5.1052 |
4.9099 |
4.2402 |
3.7506 |
2.8177 |
2.4461 |
2.4461 |
2.8177 |
3.7506 |
4.2402 |
4.9099 |
5.1052 |
6.1672 |
5.8760 |
5.3294 |
4.6248 |
3.9069 |
3.4289 |
3.4289 |
3.9069 |
4.6248 |
5.3294 |
5.8760 |
6.1672 |
| C5 |
2.4638 |
2.8450 |
2.4638 |
1.4225 |
|
1.4225 |
3.7631 |
4.2670 |
3.7631 |
2.4634 |
1.4220 |
2.4634 |
4.9099 |
5.1052 |
5.1052 |
4.9099 |
4.2402 |
3.7506 |
2.8177 |
2.4461 |
2.4461 |
2.8177 |
3.7506 |
4.2402 |
5.8760 |
6.1672 |
6.1672 |
5.8760 |
5.3294 |
4.6248 |
3.9069 |
3.4289 |
3.4289 |
3.9069 |
4.6248 |
5.3294 |
| C6 |
1.4225 |
2.4638 |
2.8450 |
2.4638 |
1.4225 |
| 2.4634 |
3.7631 |
4.2670 |
3.7631 |
2.4634 |
1.4220 |
3.7506 |
4.2402 |
4.9099 |
5.1052 |
5.1052 |
4.9099 |
4.2402 |
3.7506 |
2.8177 |
2.4461 |
2.4461 |
2.8177 |
4.6248 |
5.3294 |
5.8760 |
6.1672 |
6.1672 |
5.8760 |
5.3294 |
4.6248 |
3.9069 |
3.4289 |
3.4289 |
3.9069 |
| C7 |
1.4220 |
2.4634 |
3.7631 |
4.2670 |
3.7631 |
2.4634 |
| 2.8445 |
4.9268 |
5.6890 |
4.9268 |
2.8445 |
1.4195 |
2.4344 |
4.2637 |
5.0992 |
6.1851 |
6.4936 |
6.4936 |
6.1851 |
5.0992 |
4.2637 |
2.4344 |
1.4195 |
2.1658 |
3.4210 |
4.8940 |
6.1624 |
7.0868 |
7.5654 |
7.5654 |
7.0868 |
6.1624 |
4.8940 |
3.4210 |
2.1658 |
| C8 |
2.4634 |
1.4220 |
2.4634 |
3.7631 |
4.2670 |
3.7631 |
2.8445 |
| 2.8445 |
4.9268 |
5.6890 |
4.9268 |
2.4344 |
1.4195 |
1.4195 |
2.4344 |
4.2637 |
5.0992 |
6.1851 |
6.4936 |
6.4936 |
6.1851 |
5.0992 |
4.2637 |
3.4210 |
2.1658 |
2.1658 |
3.4210 |
4.8940 |
6.1624 |
7.0868 |
7.5654 |
7.5654 |
7.0868 |
6.1624 |
4.8940 |
| C9 |
3.7631 |
2.4634 |
1.4220 |
2.4634 |
3.7631 |
4.2670 |
4.9268 |
2.8445 |
| 2.8445 |
4.9268 |
5.6890 |
5.0992 |
4.2637 |
2.4344 |
1.4195 |
1.4195 |
2.4344 |
4.2637 |
5.0992 |
6.1851 |
6.4936 |
6.4936 |
6.1851 |
6.1624 |
4.8940 |
3.4210 |
2.1658 |
2.1658 |
3.4210 |
4.8940 |
6.1624 |
7.0868 |
7.5654 |
7.5654 |
7.0868 |
| C10 |
4.2670 |
3.7631 |
2.4634 |
1.4220 |
2.4634 |
3.7631 |
5.6890 |
4.9268 |
2.8445 |
| 2.8445 |
4.9268 |
6.4936 |
6.1851 |
5.0992 |
4.2637 |
2.4344 |
1.4195 |
1.4195 |
2.4344 |
4.2637 |
5.0992 |
6.1851 |
6.4936 |
7.5654 |
7.0868 |
6.1624 |
4.8940 |
3.4210 |
2.1658 |
2.1658 |
3.4210 |
4.8940 |
6.1624 |
7.0868 |
7.5654 |
| C11 |
3.7631 |
4.2670 |
3.7631 |
2.4634 |
1.4220 |
2.4634 |
4.9268 |
5.6890 |
4.9268 |
2.8445 |
| 2.8445 |
6.1851 |
6.4936 |
6.4936 |
6.1851 |
5.0992 |
4.2637 |
2.4344 |
1.4195 |
1.4195 |
2.4344 |
4.2637 |
5.0992 |
7.0868 |
7.5654 |
7.5654 |
7.0868 |
6.1624 |
4.8940 |
3.4210 |
2.1658 |
2.1658 |
3.4210 |
4.8940 |
6.1624 |
| C12 |
2.4634 |
3.7631 |
4.2670 |
3.7631 |
2.4634 |
1.4220 |
2.8445 |
4.9268 |
5.6890 |
4.9268 |
2.8445 |
| 4.2637 |
5.0992 |
6.1851 |
6.4936 |
6.4936 |
6.1851 |
5.0992 |
4.2637 |
2.4344 |
1.4195 |
1.4195 |
2.4344 |
4.8940 |
6.1624 |
7.0868 |
7.5654 |
7.5654 |
7.0868 |
6.1624 |
4.8940 |
3.4210 |
2.1658 |
2.1658 |
3.4210 |
| C13 |
2.4461 |
2.8177 |
4.2402 |
5.1052 |
4.9099 |
3.7506 |
1.4195 |
2.4344 |
5.0992 |
6.4936 |
6.1851 |
4.2637 |
|
1.3750 |
3.7416 |
4.8687 |
6.4807 |
7.0578 |
7.4832 |
7.3558 |
6.4807 |
5.6828 |
3.7416 |
2.4871 |
1.0892 |
2.1392 |
4.0841 |
5.8377 |
7.2364 |
8.1471 |
8.5181 |
8.3167 |
7.5541 |
6.2980 |
4.6237 |
2.7146 |
| C14 |
2.8177 |
2.4461 |
3.7506 |
4.9099 |
5.1052 |
4.2402 |
2.4344 |
1.4195 |
4.2637 |
6.1851 |
6.4936 |
5.0992 |
1.3750 |
| 2.4871 |
3.7416 |
5.6828 |
6.4807 |
7.3558 |
7.4832 |
7.0578 |
6.4807 |
4.8687 |
3.7416 |
2.1392 |
1.0892 |
2.7146 |
4.6237 |
6.2980 |
7.5541 |
8.3167 |
8.5181 |
8.1471 |
7.2364 |
5.8377 |
4.0841 |
| C15 |
3.7506 |
2.4461 |
2.8177 |
4.2402 |
5.1052 |
4.9099 |
4.2637 |
1.4195 |
2.4344 |
5.0992 |
6.4936 |
6.1851 |
3.7416 |
2.4871 |
|
1.3750 |
3.7416 |
4.8687 |
6.4807 |
7.0578 |
7.4832 |
7.3558 |
6.4807 |
5.6828 |
4.6237 |
2.7146 |
1.0892 |
2.1392 |
4.0841 |
5.8377 |
7.2364 |
8.1471 |
8.5181 |
8.3167 |
7.5541 |
6.2980 |
| C16 |
4.2402 |
2.8177 |
2.4461 |
3.7506 |
4.9099 |
5.1052 |
5.0992 |
2.4344 |
1.4195 |
4.2637 |
6.1851 |
6.4936 |
4.8687 |
3.7416 |
1.3750 |
| 2.4871 |
3.7416 |
5.6828 |
6.4807 |
7.3558 |
7.4832 |
7.0578 |
6.4807 |
5.8377 |
4.0841 |
2.1392 |
1.0892 |
2.7146 |
4.6237 |
6.2980 |
7.5541 |
8.3167 |
8.5181 |
8.1471 |
7.2364 |
| C17 |
4.9099 |
3.7506 |
2.4461 |
2.8177 |
4.2402 |
5.1052 |
6.1851 |
4.2637 |
1.4195 |
2.4344 |
5.0992 |
6.4936 |
6.4807 |
5.6828 |
3.7416 |
2.4871 |
|
1.3750 |
3.7416 |
4.8687 |
6.4807 |
7.0578 |
7.4832 |
7.3558 |
7.5541 |
6.2980 |
4.6237 |
2.7146 |
1.0892 |
2.1392 |
4.0841 |
5.8377 |
7.2364 |
8.1471 |
8.5181 |
8.3167 |
| C18 |
5.1052 |
4.2402 |
2.8177 |
2.4461 |
3.7506 |
4.9099 |
6.4936 |
5.0992 |
2.4344 |
1.4195 |
4.2637 |
6.1851 |
7.0578 |
6.4807 |
4.8687 |
3.7416 |
1.3750 |
| 2.4871 |
3.7416 |
5.6828 |
6.4807 |
7.3558 |
7.4832 |
8.1471 |
7.2364 |
5.8377 |
4.0841 |
2.1392 |
1.0892 |
2.7146 |
4.6237 |
6.2980 |
7.5541 |
8.3167 |
8.5181 |
| C19 |
5.1052 |
4.9099 |
3.7506 |
2.4461 |
2.8177 |
4.2402 |
6.4936 |
6.1851 |
4.2637 |
1.4195 |
2.4344 |
5.0992 |
7.4832 |
7.3558 |
6.4807 |
5.6828 |
3.7416 |
2.4871 |
|
1.3750 |
3.7416 |
4.8687 |
6.4807 |
7.0578 |
8.5181 |
8.3167 |
7.5541 |
6.2980 |
4.6237 |
2.7146 |
1.0892 |
2.1392 |
4.0841 |
5.8377 |
7.2364 |
8.1471 |
| C20 |
4.9099 |
5.1052 |
4.2402 |
2.8177 |
2.4461 |
3.7506 |
6.1851 |
6.4936 |
5.0992 |
2.4344 |
1.4195 |
4.2637 |
7.3558 |
7.4832 |
7.0578 |
6.4807 |
4.8687 |
3.7416 |
1.3750 |
| 2.4871 |
3.7416 |
5.6828 |
6.4807 |
8.3167 |
8.5181 |
8.1471 |
7.2364 |
5.8377 |
4.0841 |
2.1392 |
1.0892 |
2.7146 |
4.6237 |
6.2980 |
7.5541 |
| C21 |
4.2402 |
5.1052 |
4.9099 |
3.7506 |
2.4461 |
2.8177 |
5.0992 |
6.4936 |
6.1851 |
4.2637 |
1.4195 |
2.4344 |
6.4807 |
7.0578 |
7.4832 |
7.3558 |
6.4807 |
5.6828 |
3.7416 |
2.4871 |
|
1.3750 |
3.7416 |
4.8687 |
7.2364 |
8.1471 |
8.5181 |
8.3167 |
7.5541 |
6.2980 |
4.6237 |
2.7146 |
1.0892 |
2.1392 |
4.0841 |
5.8377 |
| C22 |
3.7506 |
4.9099 |
5.1052 |
4.2402 |
2.8177 |
2.4461 |
4.2637 |
6.1851 |
6.4936 |
5.0992 |
2.4344 |
1.4195 |
5.6828 |
6.4807 |
7.3558 |
7.4832 |
7.0578 |
6.4807 |
4.8687 |
3.7416 |
1.3750 |
| 2.4871 |
3.7416 |
6.2980 |
7.5541 |
8.3167 |
8.5181 |
8.1471 |
7.2364 |
5.8377 |
4.0841 |
2.1392 |
1.0892 |
2.7146 |
4.6237 |
| C23 |
2.8177 |
4.2402 |
5.1052 |
4.9099 |
3.7506 |
2.4461 |
2.4344 |
5.0992 |
6.4936 |
6.1851 |
4.2637 |
1.4195 |
3.7416 |
4.8687 |
6.4807 |
7.0578 |
7.4832 |
7.3558 |
6.4807 |
5.6828 |
3.7416 |
2.4871 |
|
1.3750 |
4.0841 |
5.8377 |
7.2364 |
8.1471 |
8.5181 |
8.3167 |
7.5541 |
6.2980 |
4.6237 |
2.7146 |
1.0892 |
2.1392 |
| C24 |
2.4461 |
3.7506 |
4.9099 |
5.1052 |
4.2402 |
2.8177 |
1.4195 |
4.2637 |
6.1851 |
6.4936 |
5.0992 |
2.4344 |
2.4871 |
3.7416 |
5.6828 |
6.4807 |
7.3558 |
7.4832 |
7.0578 |
6.4807 |
4.8687 |
3.7416 |
1.3750 |
| 2.7146 |
4.6237 |
6.2980 |
7.5541 |
8.3167 |
8.5181 |
8.1471 |
7.2364 |
5.8377 |
4.0841 |
2.1392 |
1.0892 |
| H25 |
3.4289 |
3.9069 |
5.3294 |
6.1672 |
5.8760 |
4.6248 |
2.1658 |
3.4210 |
6.1624 |
7.5654 |
7.0868 |
4.8940 |
1.0892 |
2.1392 |
4.6237 |
5.8377 |
7.5541 |
8.1471 |
8.5181 |
8.3167 |
7.2364 |
6.2980 |
4.0841 |
2.7146 |
| 2.4652 |
4.7825 |
6.7559 |
8.2835 |
9.2363 |
9.5650 |
9.2418 |
8.2835 |
6.7710 |
4.7825 |
2.4859 |
| H26 |
3.9069 |
3.4289 |
4.6248 |
5.8760 |
6.1672 |
5.3294 |
3.4210 |
2.1658 |
4.8940 |
7.0868 |
7.5654 |
6.1624 |
2.1392 |
1.0892 |
2.7146 |
4.0841 |
6.2980 |
7.2364 |
8.3167 |
8.5181 |
8.1471 |
7.5541 |
5.8377 |
4.6237 |
2.4652 |
| 2.4859 |
4.7825 |
6.7710 |
8.2835 |
9.2418 |
9.5650 |
9.2363 |
8.2835 |
6.7559 |
4.7825 |
| H27 |
4.6248 |
3.4289 |
3.9069 |
5.3294 |
6.1672 |
5.8760 |
4.8940 |
2.1658 |
3.4210 |
6.1624 |
7.5654 |
7.0868 |
4.0841 |
2.7146 |
1.0892 |
2.1392 |
4.6237 |
5.8377 |
7.5541 |
8.1471 |
8.5181 |
8.3167 |
7.2364 |
6.2980 |
4.7825 |
2.4859 |
| 2.4652 |
4.7825 |
6.7559 |
8.2835 |
9.2363 |
9.5650 |
9.2418 |
8.2835 |
6.7710 |
| H28 |
5.3294 |
3.9069 |
3.4289 |
4.6248 |
5.8760 |
6.1672 |
6.1624 |
3.4210 |
2.1658 |
4.8940 |
7.0868 |
7.5654 |
5.8377 |
4.6237 |
2.1392 |
1.0892 |
2.7146 |
4.0841 |
6.2980 |
7.2364 |
8.3167 |
8.5181 |
8.1471 |
7.5541 |
6.7559 |
4.7825 |
2.4652 |
| 2.4859 |
4.7825 |
6.7710 |
8.2835 |
9.2418 |
9.5650 |
9.2363 |
8.2835 |
| H29 |
5.8760 |
4.6248 |
3.4289 |
3.9069 |
5.3294 |
6.1672 |
7.0868 |
4.8940 |
2.1658 |
3.4210 |
6.1624 |
7.5654 |
7.2364 |
6.2980 |
4.0841 |
2.7146 |
1.0892 |
2.1392 |
4.6237 |
5.8377 |
7.5541 |
8.1471 |
8.5181 |
8.3167 |
8.2835 |
6.7710 |
4.7825 |
2.4859 |
| 2.4652 |
4.7825 |
6.7559 |
8.2835 |
9.2363 |
9.5650 |
9.2418 |
| H30 |
6.1672 |
5.3294 |
3.9069 |
3.4289 |
4.6248 |
5.8760 |
7.5654 |
6.1624 |
3.4210 |
2.1658 |
4.8940 |
7.0868 |
8.1471 |
7.5541 |
5.8377 |
4.6237 |
2.1392 |
1.0892 |
2.7146 |
4.0841 |
6.2980 |
7.2364 |
8.3167 |
8.5181 |
9.2363 |
8.2835 |
6.7559 |
4.7825 |
2.4652 |
| 2.4859 |
4.7825 |
6.7710 |
8.2835 |
9.2418 |
9.5650 |
| H31 |
6.1672 |
5.8760 |
4.6248 |
3.4289 |
3.9069 |
5.3294 |
7.5654 |
7.0868 |
4.8940 |
2.1658 |
3.4210 |
6.1624 |
8.5181 |
8.3167 |
7.2364 |
6.2980 |
4.0841 |
2.7146 |
1.0892 |
2.1392 |
4.6237 |
5.8377 |
7.5541 |
8.1471 |
9.5650 |
9.2418 |
8.2835 |
6.7710 |
4.7825 |
2.4859 |
| 2.4652 |
4.7825 |
6.7559 |
8.2835 |
9.2363 |
| H32 |
5.8760 |
6.1672 |
5.3294 |
3.9069 |
3.4289 |
4.6248 |
7.0868 |
7.5654 |
6.1624 |
3.4210 |
2.1658 |
4.8940 |
8.3167 |
8.5181 |
8.1471 |
7.5541 |
5.8377 |
4.6237 |
2.1392 |
1.0892 |
2.7146 |
4.0841 |
6.2980 |
7.2364 |
9.2418 |
9.5650 |
9.2363 |
8.2835 |
6.7559 |
4.7825 |
2.4652 |
| 2.4859 |
4.7825 |
6.7710 |
8.2835 |
| H33 |
5.3294 |
6.1672 |
5.8760 |
4.6248 |
3.4289 |
3.9069 |
6.1624 |
7.5654 |
7.0868 |
4.8940 |
2.1658 |
3.4210 |
7.5541 |
8.1471 |
8.5181 |
8.3167 |
7.2364 |
6.2980 |
4.0841 |
2.7146 |
1.0892 |
2.1392 |
4.6237 |
5.8377 |
8.2835 |
9.2363 |
9.5650 |
9.2418 |
8.2835 |
6.7710 |
4.7825 |
2.4859 |
| 2.4652 |
4.7825 |
6.7559 |
| H34 |
4.6248 |
5.8760 |
6.1672 |
5.3294 |
3.9069 |
3.4289 |
4.8940 |
7.0868 |
7.5654 |
6.1624 |
3.4210 |
2.1658 |
6.2980 |
7.2364 |
8.3167 |
8.5181 |
8.1471 |
7.5541 |
5.8377 |
4.6237 |
2.1392 |
1.0892 |
2.7146 |
4.0841 |
6.7710 |
8.2835 |
9.2418 |
9.5650 |
9.2363 |
8.2835 |
6.7559 |
4.7825 |
2.4652 |
| 2.4859 |
4.7825 |
| H35 |
3.9069 |
5.3294 |
6.1672 |
5.8760 |
4.6248 |
3.4289 |
3.4210 |
6.1624 |
7.5654 |
7.0868 |
4.8940 |
2.1658 |
4.6237 |
5.8377 |
7.5541 |
8.1471 |
8.5181 |
8.3167 |
7.2364 |
6.2980 |
4.0841 |
2.7146 |
1.0892 |
2.1392 |
4.7825 |
6.7559 |
8.2835 |
9.2363 |
9.5650 |
9.2418 |
8.2835 |
6.7710 |
4.7825 |
2.4859 |
| 2.4652 |
| H36 |
3.4289 |
4.6248 |
5.8760 |
6.1672 |
5.3294 |
3.9069 |
2.1658 |
4.8940 |
7.0868 |
7.5654 |
6.1624 |
3.4210 |
2.7146 |
4.0841 |
6.2980 |
7.2364 |
8.3167 |
8.5181 |
8.1471 |
7.5541 |
5.8377 |
4.6237 |
2.1392 |
1.0892 |
2.4859 |
4.7825 |
6.7710 |
8.2835 |
9.2418 |
9.5650 |
9.2363 |
8.2835 |
6.7559 |
4.7825 |
2.4652 |
|
Maximum atom distance is 9.5650Å
between atoms H25 and H31.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.000 |
|
C1 |
C2 |
C8 |
120.000 |
|
C1 |
C6 |
C5 |
120.000 |
|
C1 |
C6 |
C12 |
120.000 |
|
C1 |
C7 |
C13 |
118.922 |
|
C1 |
C7 |
C24 |
118.922 |
|
C2 |
C1 |
C6 |
120.000 |
|
C2 |
C1 |
C7 |
120.000 |
|
C2 |
C3 |
C4 |
120.000 |
|
C2 |
C3 |
C9 |
120.000 |
|
C2 |
C8 |
C14 |
118.922 |
|
C2 |
C8 |
C15 |
118.922 |
|
C3 |
C2 |
C8 |
120.000 |
|
C3 |
C4 |
C5 |
120.000 |
|
C3 |
C4 |
C10 |
120.000 |
|
C3 |
C9 |
C16 |
118.922 |
|
C3 |
C9 |
C17 |
118.922 |
|
C4 |
C3 |
C9 |
120.000 |
|
C4 |
C5 |
C6 |
120.000 |
|
C4 |
C5 |
C11 |
120.000 |
|
C4 |
C10 |
C18 |
118.922 |
|
C4 |
C10 |
C19 |
118.922 |
|
C5 |
C4 |
C10 |
120.000 |
|
C5 |
C6 |
C12 |
120.000 |
|
C5 |
C11 |
C20 |
118.922 |
|
C5 |
C11 |
C21 |
118.922 |
|
C6 |
C1 |
C7 |
120.000 |
|
C6 |
C5 |
C11 |
120.000 |
|
C6 |
C12 |
C22 |
118.922 |
|
C6 |
C12 |
C23 |
118.922 |
|
C7 |
C13 |
C14 |
121.078 |
|
C7 |
C24 |
C23 |
121.078 |
|
C8 |
C14 |
C13 |
121.078 |
|
C8 |
C15 |
C16 |
121.078 |
|
C9 |
C16 |
C15 |
121.078 |
|
C9 |
C17 |
C18 |
121.078 |
|
C10 |
C18 |
C17 |
121.078 |
|
C10 |
C19 |
C20 |
121.078 |
|
C11 |
C20 |
C19 |
121.078 |
|
C11 |
C21 |
C22 |
121.078 |
|
C12 |
C22 |
C21 |
121.078 |
|
C12 |
C23 |
C24 |
121.078 |
|
C13 |
C7 |
C24 |
122.156 |
|
C14 |
C8 |
C15 |
122.156 |
|
C16 |
C9 |
C17 |
122.156 |
|
C18 |
C10 |
C19 |
122.156 |
|
C20 |
C11 |
C21 |
122.156 |
|
C22 |
C12 |
C23 |
122.156 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C7 |
C13 |
H25 |
118.735 |
|
C7 |
C24 |
H36 |
118.735 |
|
C8 |
C14 |
H26 |
118.735 |
|
C8 |
C15 |
H27 |
118.735 |
|
C9 |
C16 |
H28 |
118.735 |
|
C9 |
C17 |
H29 |
118.735 |
|
C10 |
C18 |
H30 |
118.735 |
|
C10 |
C19 |
H31 |
118.735 |
|
C11 |
C20 |
H32 |
118.735 |
|
C11 |
C21 |
H33 |
118.735 |
|
C12 |
C22 |
H34 |
118.735 |
|
C12 |
C23 |
H35 |
118.735 |
|
C13 |
C14 |
H26 |
120.187 |
|
C14 |
C13 |
H25 |
120.187 |
|
C15 |
C16 |
H28 |
120.187 |
|
C16 |
C15 |
H27 |
120.187 |
|
C17 |
C18 |
H30 |
120.187 |
|
C18 |
C17 |
H29 |
120.187 |
|
C19 |
C20 |
H32 |
120.187 |
|
C20 |
C19 |
H31 |
120.187 |
|
C21 |
C22 |
H34 |
120.187 |
|
C22 |
C21 |
H33 |
120.187 |
|
C23 |
C24 |
H36 |
120.187 |
|
C24 |
C23 |
H35 |
120.187 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.