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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
B1B95/6-31G*
Point group is D6h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.4206 |
0.0000 |
|
1.4206 |
0.0000 |
0.0000 |
| C2 |
1.2303 |
0.7103 |
0.0000 |
|
0.7103 |
1.2303 |
0.0000 |
| C3 |
1.2303 |
-0.7103 |
0.0000 |
|
-0.7103 |
1.2303 |
0.0000 |
| C4 |
0.0000 |
-1.4206 |
0.0000 |
|
-1.4206 |
0.0000 |
0.0000 |
| C5 |
-1.2303 |
-0.7103 |
0.0000 |
|
-0.7103 |
-1.2303 |
0.0000 |
| C6 |
-1.2303 |
0.7103 |
0.0000 |
|
0.7103 |
-1.2303 |
0.0000 |
| C7 |
0.0000 |
2.8330 |
0.0000 |
|
2.8330 |
0.0000 |
0.0000 |
| C8 |
2.4535 |
1.4165 |
0.0000 |
|
1.4165 |
2.4535 |
0.0000 |
| C9 |
2.4535 |
-1.4165 |
0.0000 |
|
-1.4165 |
2.4535 |
0.0000 |
| C10 |
0.0000 |
-2.8330 |
0.0000 |
|
-2.8330 |
0.0000 |
0.0000 |
| C11 |
-2.4535 |
-1.4165 |
0.0000 |
|
-1.4165 |
-2.4535 |
0.0000 |
| C12 |
-2.4535 |
1.4165 |
0.0000 |
|
1.4165 |
-2.4535 |
0.0000 |
| C13 |
1.2419 |
3.5168 |
0.0000 |
|
3.5168 |
1.2419 |
0.0000 |
| C14 |
2.4247 |
2.8340 |
0.0000 |
|
2.8340 |
2.4247 |
0.0000 |
| C15 |
3.6666 |
0.6829 |
0.0000 |
|
0.6829 |
3.6666 |
0.0000 |
| C16 |
3.6666 |
-0.6829 |
0.0000 |
|
-0.6829 |
3.6666 |
0.0000 |
| C17 |
2.4247 |
-2.8340 |
0.0000 |
|
-2.8340 |
2.4247 |
0.0000 |
| C18 |
1.2419 |
-3.5168 |
0.0000 |
|
-3.5168 |
1.2419 |
0.0000 |
| C19 |
-1.2419 |
-3.5168 |
0.0000 |
|
-3.5168 |
-1.2419 |
0.0000 |
| C20 |
-2.4247 |
-2.8340 |
0.0000 |
|
-2.8340 |
-2.4247 |
0.0000 |
| C21 |
-3.6666 |
-0.6829 |
0.0000 |
|
-0.6829 |
-3.6666 |
0.0000 |
| C22 |
-3.6666 |
0.6829 |
0.0000 |
|
0.6829 |
-3.6666 |
0.0000 |
| C23 |
-2.4247 |
2.8340 |
0.0000 |
|
2.8340 |
-2.4247 |
0.0000 |
| C24 |
-1.2419 |
3.5168 |
0.0000 |
|
3.5168 |
-1.2419 |
0.0000 |
| H25 |
1.2373 |
4.6021 |
0.0000 |
|
4.6021 |
1.2373 |
0.0000 |
| H26 |
3.3668 |
3.3726 |
0.0000 |
|
3.3726 |
3.3668 |
0.0000 |
| H27 |
4.6041 |
1.2295 |
0.0000 |
|
1.2295 |
4.6041 |
0.0000 |
| H28 |
4.6041 |
-1.2295 |
0.0000 |
|
-1.2295 |
4.6041 |
0.0000 |
| H29 |
3.3668 |
-3.3726 |
0.0000 |
|
-3.3726 |
3.3668 |
0.0000 |
| H30 |
1.2373 |
-4.6021 |
0.0000 |
|
-4.6021 |
1.2373 |
0.0000 |
| H31 |
-1.2373 |
-4.6021 |
0.0000 |
|
-4.6021 |
-1.2373 |
0.0000 |
| H32 |
-3.3668 |
-3.3726 |
0.0000 |
|
-3.3726 |
-3.3668 |
0.0000 |
| H33 |
-4.6041 |
-1.2295 |
0.0000 |
|
-1.2295 |
-4.6041 |
0.0000 |
| H34 |
-4.6041 |
1.2295 |
0.0000 |
|
1.2295 |
-4.6041 |
0.0000 |
| H35 |
-3.3668 |
3.3726 |
0.0000 |
|
3.3726 |
-3.3668 |
0.0000 |
| H36 |
-1.2373 |
4.6021 |
0.0000 |
|
4.6021 |
-1.2373 |
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 |
|
1.4206 |
2.4605 |
2.8412 |
2.4605 |
1.4206 |
1.4124 |
2.4535 |
3.7508 |
4.2536 |
3.7508 |
2.4535 |
2.4365 |
2.8066 |
3.7401 |
4.2271 |
4.8970 |
5.0912 |
5.0912 |
4.8970 |
4.2271 |
3.7401 |
2.8066 |
2.4365 |
3.4136 |
3.8918 |
4.6081 |
5.3123 |
5.8575 |
6.1484 |
6.1484 |
5.8575 |
5.3123 |
4.6081 |
3.8918 |
3.4136 |
| C2 |
1.4206 |
|
1.4206 |
2.4605 |
2.8412 |
2.4605 |
2.4535 |
1.4124 |
2.4535 |
3.7508 |
4.2536 |
3.7508 |
2.8066 |
2.4365 |
2.4365 |
2.8066 |
3.7401 |
4.2271 |
4.8970 |
5.0912 |
5.0912 |
4.8970 |
4.2271 |
3.7401 |
3.8918 |
3.4136 |
3.4136 |
3.8918 |
4.6081 |
5.3123 |
5.8575 |
6.1484 |
6.1484 |
5.8575 |
5.3123 |
4.6081 |
| C3 |
2.4605 |
1.4206 |
|
1.4206 |
2.4605 |
2.8412 |
3.7508 |
2.4535 |
1.4124 |
2.4535 |
3.7508 |
4.2536 |
4.2271 |
3.7401 |
2.8066 |
2.4365 |
2.4365 |
2.8066 |
3.7401 |
4.2271 |
4.8970 |
5.0912 |
5.0912 |
4.8970 |
5.3123 |
4.6081 |
3.8918 |
3.4136 |
3.4136 |
3.8918 |
4.6081 |
5.3123 |
5.8575 |
6.1484 |
6.1484 |
5.8575 |
| C4 |
2.8412 |
2.4605 |
1.4206 |
|
1.4206 |
2.4605 |
4.2536 |
3.7508 |
2.4535 |
1.4124 |
2.4535 |
3.7508 |
5.0912 |
4.8970 |
4.2271 |
3.7401 |
2.8066 |
2.4365 |
2.4365 |
2.8066 |
3.7401 |
4.2271 |
4.8970 |
5.0912 |
6.1484 |
5.8575 |
5.3123 |
4.6081 |
3.8918 |
3.4136 |
3.4136 |
3.8918 |
4.6081 |
5.3123 |
5.8575 |
6.1484 |
| C5 |
2.4605 |
2.8412 |
2.4605 |
1.4206 |
|
1.4206 |
3.7508 |
4.2536 |
3.7508 |
2.4535 |
1.4124 |
2.4535 |
4.8970 |
5.0912 |
5.0912 |
4.8970 |
4.2271 |
3.7401 |
2.8066 |
2.4365 |
2.4365 |
2.8066 |
3.7401 |
4.2271 |
5.8575 |
6.1484 |
6.1484 |
5.8575 |
5.3123 |
4.6081 |
3.8918 |
3.4136 |
3.4136 |
3.8918 |
4.6081 |
5.3123 |
| C6 |
1.4206 |
2.4605 |
2.8412 |
2.4605 |
1.4206 |
| 2.4535 |
3.7508 |
4.2536 |
3.7508 |
2.4535 |
1.4124 |
3.7401 |
4.2271 |
4.8970 |
5.0912 |
5.0912 |
4.8970 |
4.2271 |
3.7401 |
2.8066 |
2.4365 |
2.4365 |
2.8066 |
4.6081 |
5.3123 |
5.8575 |
6.1484 |
6.1484 |
5.8575 |
5.3123 |
4.6081 |
3.8918 |
3.4136 |
3.4136 |
3.8918 |
| C7 |
1.4124 |
2.4535 |
3.7508 |
4.2536 |
3.7508 |
2.4535 |
| 2.8330 |
4.9069 |
5.6660 |
4.9069 |
2.8330 |
1.4178 |
2.4247 |
4.2506 |
5.0799 |
6.1639 |
6.4702 |
6.4702 |
6.1639 |
5.0799 |
4.2506 |
2.4247 |
1.4178 |
2.1588 |
3.4098 |
4.8754 |
6.1402 |
7.0601 |
7.5373 |
7.5373 |
7.0601 |
6.1402 |
4.8754 |
3.4098 |
2.1588 |
| C8 |
2.4535 |
1.4124 |
2.4535 |
3.7508 |
4.2536 |
3.7508 |
2.8330 |
| 2.8330 |
4.9069 |
5.6660 |
4.9069 |
2.4247 |
1.4178 |
1.4178 |
2.4247 |
4.2506 |
5.0799 |
6.1639 |
6.4702 |
6.4702 |
6.1639 |
5.0799 |
4.2506 |
3.4098 |
2.1588 |
2.1588 |
3.4098 |
4.8754 |
6.1402 |
7.0601 |
7.5373 |
7.5373 |
7.0601 |
6.1402 |
4.8754 |
| C9 |
3.7508 |
2.4535 |
1.4124 |
2.4535 |
3.7508 |
4.2536 |
4.9069 |
2.8330 |
| 2.8330 |
4.9069 |
5.6660 |
5.0799 |
4.2506 |
2.4247 |
1.4178 |
1.4178 |
2.4247 |
4.2506 |
5.0799 |
6.1639 |
6.4702 |
6.4702 |
6.1639 |
6.1402 |
4.8754 |
3.4098 |
2.1588 |
2.1588 |
3.4098 |
4.8754 |
6.1402 |
7.0601 |
7.5373 |
7.5373 |
7.0601 |
| C10 |
4.2536 |
3.7508 |
2.4535 |
1.4124 |
2.4535 |
3.7508 |
5.6660 |
4.9069 |
2.8330 |
| 2.8330 |
4.9069 |
6.4702 |
6.1639 |
5.0799 |
4.2506 |
2.4247 |
1.4178 |
1.4178 |
2.4247 |
4.2506 |
5.0799 |
6.1639 |
6.4702 |
7.5373 |
7.0601 |
6.1402 |
4.8754 |
3.4098 |
2.1588 |
2.1588 |
3.4098 |
4.8754 |
6.1402 |
7.0601 |
7.5373 |
| C11 |
3.7508 |
4.2536 |
3.7508 |
2.4535 |
1.4124 |
2.4535 |
4.9069 |
5.6660 |
4.9069 |
2.8330 |
| 2.8330 |
6.1639 |
6.4702 |
6.4702 |
6.1639 |
5.0799 |
4.2506 |
2.4247 |
1.4178 |
1.4178 |
2.4247 |
4.2506 |
5.0799 |
7.0601 |
7.5373 |
7.5373 |
7.0601 |
6.1402 |
4.8754 |
3.4098 |
2.1588 |
2.1588 |
3.4098 |
4.8754 |
6.1402 |
| C12 |
2.4535 |
3.7508 |
4.2536 |
3.7508 |
2.4535 |
1.4124 |
2.8330 |
4.9069 |
5.6660 |
4.9069 |
2.8330 |
| 4.2506 |
5.0799 |
6.1639 |
6.4702 |
6.4702 |
6.1639 |
5.0799 |
4.2506 |
2.4247 |
1.4178 |
1.4178 |
2.4247 |
4.8754 |
6.1402 |
7.0601 |
7.5373 |
7.5373 |
7.0601 |
6.1402 |
4.8754 |
3.4098 |
2.1588 |
2.1588 |
3.4098 |
| C13 |
2.4365 |
2.8066 |
4.2271 |
5.0912 |
4.8970 |
3.7401 |
1.4178 |
2.4247 |
5.0799 |
6.4702 |
6.1639 |
4.2506 |
|
1.3657 |
3.7297 |
4.8494 |
6.4600 |
7.0337 |
7.4594 |
7.3333 |
6.4600 |
5.6680 |
3.7297 |
2.4839 |
1.0852 |
2.1298 |
4.0665 |
5.8165 |
7.2097 |
8.1189 |
8.4890 |
8.2888 |
7.5302 |
6.2776 |
4.6110 |
2.7064 |
| C14 |
2.8066 |
2.4365 |
3.7401 |
4.8970 |
5.0912 |
4.2271 |
2.4247 |
1.4178 |
4.2506 |
6.1639 |
6.4702 |
5.0799 |
1.3657 |
| 2.4839 |
3.7297 |
5.6680 |
6.4600 |
7.3333 |
7.4594 |
7.0337 |
6.4600 |
4.8494 |
3.7297 |
2.1298 |
1.0852 |
2.7064 |
4.6110 |
6.2776 |
7.5302 |
8.2888 |
8.4890 |
8.1189 |
7.2097 |
5.8165 |
4.0665 |
| C15 |
3.7401 |
2.4365 |
2.8066 |
4.2271 |
5.0912 |
4.8970 |
4.2506 |
1.4178 |
2.4247 |
5.0799 |
6.4702 |
6.1639 |
3.7297 |
2.4839 |
|
1.3657 |
3.7297 |
4.8494 |
6.4600 |
7.0337 |
7.4594 |
7.3333 |
6.4600 |
5.6680 |
4.6110 |
2.7064 |
1.0852 |
2.1298 |
4.0665 |
5.8165 |
7.2097 |
8.1189 |
8.4890 |
8.2888 |
7.5302 |
6.2776 |
| C16 |
4.2271 |
2.8066 |
2.4365 |
3.7401 |
4.8970 |
5.0912 |
5.0799 |
2.4247 |
1.4178 |
4.2506 |
6.1639 |
6.4702 |
4.8494 |
3.7297 |
1.3657 |
| 2.4839 |
3.7297 |
5.6680 |
6.4600 |
7.3333 |
7.4594 |
7.0337 |
6.4600 |
5.8165 |
4.0665 |
2.1298 |
1.0852 |
2.7064 |
4.6110 |
6.2776 |
7.5302 |
8.2888 |
8.4890 |
8.1189 |
7.2097 |
| C17 |
4.8970 |
3.7401 |
2.4365 |
2.8066 |
4.2271 |
5.0912 |
6.1639 |
4.2506 |
1.4178 |
2.4247 |
5.0799 |
6.4702 |
6.4600 |
5.6680 |
3.7297 |
2.4839 |
|
1.3657 |
3.7297 |
4.8494 |
6.4600 |
7.0337 |
7.4594 |
7.3333 |
7.5302 |
6.2776 |
4.6110 |
2.7064 |
1.0852 |
2.1298 |
4.0665 |
5.8165 |
7.2097 |
8.1189 |
8.4890 |
8.2888 |
| C18 |
5.0912 |
4.2271 |
2.8066 |
2.4365 |
3.7401 |
4.8970 |
6.4702 |
5.0799 |
2.4247 |
1.4178 |
4.2506 |
6.1639 |
7.0337 |
6.4600 |
4.8494 |
3.7297 |
1.3657 |
| 2.4839 |
3.7297 |
5.6680 |
6.4600 |
7.3333 |
7.4594 |
8.1189 |
7.2097 |
5.8165 |
4.0665 |
2.1298 |
1.0852 |
2.7064 |
4.6110 |
6.2776 |
7.5302 |
8.2888 |
8.4890 |
| C19 |
5.0912 |
4.8970 |
3.7401 |
2.4365 |
2.8066 |
4.2271 |
6.4702 |
6.1639 |
4.2506 |
1.4178 |
2.4247 |
5.0799 |
7.4594 |
7.3333 |
6.4600 |
5.6680 |
3.7297 |
2.4839 |
|
1.3657 |
3.7297 |
4.8494 |
6.4600 |
7.0337 |
8.4890 |
8.2888 |
7.5302 |
6.2776 |
4.6110 |
2.7064 |
1.0852 |
2.1298 |
4.0665 |
5.8165 |
7.2097 |
8.1189 |
| C20 |
4.8970 |
5.0912 |
4.2271 |
2.8066 |
2.4365 |
3.7401 |
6.1639 |
6.4702 |
5.0799 |
2.4247 |
1.4178 |
4.2506 |
7.3333 |
7.4594 |
7.0337 |
6.4600 |
4.8494 |
3.7297 |
1.3657 |
| 2.4839 |
3.7297 |
5.6680 |
6.4600 |
8.2888 |
8.4890 |
8.1189 |
7.2097 |
5.8165 |
4.0665 |
2.1298 |
1.0852 |
2.7064 |
4.6110 |
6.2776 |
7.5302 |
| C21 |
4.2271 |
5.0912 |
4.8970 |
3.7401 |
2.4365 |
2.8066 |
5.0799 |
6.4702 |
6.1639 |
4.2506 |
1.4178 |
2.4247 |
6.4600 |
7.0337 |
7.4594 |
7.3333 |
6.4600 |
5.6680 |
3.7297 |
2.4839 |
|
1.3657 |
3.7297 |
4.8494 |
7.2097 |
8.1189 |
8.4890 |
8.2888 |
7.5302 |
6.2776 |
4.6110 |
2.7064 |
1.0852 |
2.1298 |
4.0665 |
5.8165 |
| C22 |
3.7401 |
4.8970 |
5.0912 |
4.2271 |
2.8066 |
2.4365 |
4.2506 |
6.1639 |
6.4702 |
5.0799 |
2.4247 |
1.4178 |
5.6680 |
6.4600 |
7.3333 |
7.4594 |
7.0337 |
6.4600 |
4.8494 |
3.7297 |
1.3657 |
| 2.4839 |
3.7297 |
6.2776 |
7.5302 |
8.2888 |
8.4890 |
8.1189 |
7.2097 |
5.8165 |
4.0665 |
2.1298 |
1.0852 |
2.7064 |
4.6110 |
| C23 |
2.8066 |
4.2271 |
5.0912 |
4.8970 |
3.7401 |
2.4365 |
2.4247 |
5.0799 |
6.4702 |
6.1639 |
4.2506 |
1.4178 |
3.7297 |
4.8494 |
6.4600 |
7.0337 |
7.4594 |
7.3333 |
6.4600 |
5.6680 |
3.7297 |
2.4839 |
|
1.3657 |
4.0665 |
5.8165 |
7.2097 |
8.1189 |
8.4890 |
8.2888 |
7.5302 |
6.2776 |
4.6110 |
2.7064 |
1.0852 |
2.1298 |
| C24 |
2.4365 |
3.7401 |
4.8970 |
5.0912 |
4.2271 |
2.8066 |
1.4178 |
4.2506 |
6.1639 |
6.4702 |
5.0799 |
2.4247 |
2.4839 |
3.7297 |
5.6680 |
6.4600 |
7.3333 |
7.4594 |
7.0337 |
6.4600 |
4.8494 |
3.7297 |
1.3657 |
| 2.7064 |
4.6110 |
6.2776 |
7.5302 |
8.2888 |
8.4890 |
8.1189 |
7.2097 |
5.8165 |
4.0665 |
2.1298 |
1.0852 |
| H25 |
3.4136 |
3.8918 |
5.3123 |
6.1484 |
5.8575 |
4.6081 |
2.1588 |
3.4098 |
6.1402 |
7.5373 |
7.0601 |
4.8754 |
1.0852 |
2.1298 |
4.6110 |
5.8165 |
7.5302 |
8.1189 |
8.4890 |
8.2888 |
7.2097 |
6.2776 |
4.0665 |
2.7064 |
| 2.4590 |
4.7655 |
6.7337 |
8.2541 |
9.2041 |
9.5310 |
9.2083 |
8.2541 |
6.7451 |
4.7655 |
2.4746 |
| H26 |
3.8918 |
3.4136 |
4.6081 |
5.8575 |
6.1484 |
5.3123 |
3.4098 |
2.1588 |
4.8754 |
7.0601 |
7.5373 |
6.1402 |
2.1298 |
1.0852 |
2.7064 |
4.0665 |
6.2776 |
7.2097 |
8.2888 |
8.4890 |
8.1189 |
7.5302 |
5.8165 |
4.6110 |
2.4590 |
| 2.4746 |
4.7655 |
6.7451 |
8.2541 |
9.2083 |
9.5310 |
9.2041 |
8.2541 |
6.7337 |
4.7655 |
| H27 |
4.6081 |
3.4136 |
3.8918 |
5.3123 |
6.1484 |
5.8575 |
4.8754 |
2.1588 |
3.4098 |
6.1402 |
7.5373 |
7.0601 |
4.0665 |
2.7064 |
1.0852 |
2.1298 |
4.6110 |
5.8165 |
7.5302 |
8.1189 |
8.4890 |
8.2888 |
7.2097 |
6.2776 |
4.7655 |
2.4746 |
| 2.4590 |
4.7655 |
6.7337 |
8.2541 |
9.2041 |
9.5310 |
9.2083 |
8.2541 |
6.7451 |
| H28 |
5.3123 |
3.8918 |
3.4136 |
4.6081 |
5.8575 |
6.1484 |
6.1402 |
3.4098 |
2.1588 |
4.8754 |
7.0601 |
7.5373 |
5.8165 |
4.6110 |
2.1298 |
1.0852 |
2.7064 |
4.0665 |
6.2776 |
7.2097 |
8.2888 |
8.4890 |
8.1189 |
7.5302 |
6.7337 |
4.7655 |
2.4590 |
| 2.4746 |
4.7655 |
6.7451 |
8.2541 |
9.2083 |
9.5310 |
9.2041 |
8.2541 |
| H29 |
5.8575 |
4.6081 |
3.4136 |
3.8918 |
5.3123 |
6.1484 |
7.0601 |
4.8754 |
2.1588 |
3.4098 |
6.1402 |
7.5373 |
7.2097 |
6.2776 |
4.0665 |
2.7064 |
1.0852 |
2.1298 |
4.6110 |
5.8165 |
7.5302 |
8.1189 |
8.4890 |
8.2888 |
8.2541 |
6.7451 |
4.7655 |
2.4746 |
| 2.4590 |
4.7655 |
6.7337 |
8.2541 |
9.2041 |
9.5310 |
9.2083 |
| H30 |
6.1484 |
5.3123 |
3.8918 |
3.4136 |
4.6081 |
5.8575 |
7.5373 |
6.1402 |
3.4098 |
2.1588 |
4.8754 |
7.0601 |
8.1189 |
7.5302 |
5.8165 |
4.6110 |
2.1298 |
1.0852 |
2.7064 |
4.0665 |
6.2776 |
7.2097 |
8.2888 |
8.4890 |
9.2041 |
8.2541 |
6.7337 |
4.7655 |
2.4590 |
| 2.4746 |
4.7655 |
6.7451 |
8.2541 |
9.2083 |
9.5310 |
| H31 |
6.1484 |
5.8575 |
4.6081 |
3.4136 |
3.8918 |
5.3123 |
7.5373 |
7.0601 |
4.8754 |
2.1588 |
3.4098 |
6.1402 |
8.4890 |
8.2888 |
7.2097 |
6.2776 |
4.0665 |
2.7064 |
1.0852 |
2.1298 |
4.6110 |
5.8165 |
7.5302 |
8.1189 |
9.5310 |
9.2083 |
8.2541 |
6.7451 |
4.7655 |
2.4746 |
| 2.4590 |
4.7655 |
6.7337 |
8.2541 |
9.2041 |
| H32 |
5.8575 |
6.1484 |
5.3123 |
3.8918 |
3.4136 |
4.6081 |
7.0601 |
7.5373 |
6.1402 |
3.4098 |
2.1588 |
4.8754 |
8.2888 |
8.4890 |
8.1189 |
7.5302 |
5.8165 |
4.6110 |
2.1298 |
1.0852 |
2.7064 |
4.0665 |
6.2776 |
7.2097 |
9.2083 |
9.5310 |
9.2041 |
8.2541 |
6.7337 |
4.7655 |
2.4590 |
| 2.4746 |
4.7655 |
6.7451 |
8.2541 |
| H33 |
5.3123 |
6.1484 |
5.8575 |
4.6081 |
3.4136 |
3.8918 |
6.1402 |
7.5373 |
7.0601 |
4.8754 |
2.1588 |
3.4098 |
7.5302 |
8.1189 |
8.4890 |
8.2888 |
7.2097 |
6.2776 |
4.0665 |
2.7064 |
1.0852 |
2.1298 |
4.6110 |
5.8165 |
8.2541 |
9.2041 |
9.5310 |
9.2083 |
8.2541 |
6.7451 |
4.7655 |
2.4746 |
| 2.4590 |
4.7655 |
6.7337 |
| H34 |
4.6081 |
5.8575 |
6.1484 |
5.3123 |
3.8918 |
3.4136 |
4.8754 |
7.0601 |
7.5373 |
6.1402 |
3.4098 |
2.1588 |
6.2776 |
7.2097 |
8.2888 |
8.4890 |
8.1189 |
7.5302 |
5.8165 |
4.6110 |
2.1298 |
1.0852 |
2.7064 |
4.0665 |
6.7451 |
8.2541 |
9.2083 |
9.5310 |
9.2041 |
8.2541 |
6.7337 |
4.7655 |
2.4590 |
| 2.4746 |
4.7655 |
| H35 |
3.8918 |
5.3123 |
6.1484 |
5.8575 |
4.6081 |
3.4136 |
3.4098 |
6.1402 |
7.5373 |
7.0601 |
4.8754 |
2.1588 |
4.6110 |
5.8165 |
7.5302 |
8.1189 |
8.4890 |
8.2888 |
7.2097 |
6.2776 |
4.0665 |
2.7064 |
1.0852 |
2.1298 |
4.7655 |
6.7337 |
8.2541 |
9.2041 |
9.5310 |
9.2083 |
8.2541 |
6.7451 |
4.7655 |
2.4746 |
| 2.4590 |
| H36 |
3.4136 |
4.6081 |
5.8575 |
6.1484 |
5.3123 |
3.8918 |
2.1588 |
4.8754 |
7.0601 |
7.5373 |
6.1402 |
3.4098 |
2.7064 |
4.0665 |
6.2776 |
7.2097 |
8.2888 |
8.4890 |
8.1189 |
7.5302 |
5.8165 |
4.6110 |
2.1298 |
1.0852 |
2.4746 |
4.7655 |
6.7451 |
8.2541 |
9.2083 |
9.5310 |
9.2041 |
8.2541 |
6.7337 |
4.7655 |
2.4590 |
|
Maximum atom distance is 9.5310Å
between atoms H27 and H33.
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 |
118.838 |
|
C1 |
C7 |
C24 |
118.838 |
|
C2 |
C1 |
C6 |
120.000 |
|
C2 |
C1 |
C7 |
120.000 |
|
C2 |
C3 |
C4 |
120.000 |
|
C2 |
C3 |
C9 |
120.000 |
|
C2 |
C8 |
C14 |
118.838 |
|
C2 |
C8 |
C15 |
118.838 |
|
C3 |
C2 |
C8 |
120.000 |
|
C3 |
C4 |
C5 |
120.000 |
|
C3 |
C4 |
C10 |
120.000 |
|
C3 |
C9 |
C16 |
118.838 |
|
C3 |
C9 |
C17 |
118.838 |
|
C4 |
C3 |
C9 |
120.000 |
|
C4 |
C5 |
C6 |
120.000 |
|
C4 |
C5 |
C11 |
120.000 |
|
C4 |
C10 |
C18 |
118.838 |
|
C4 |
C10 |
C19 |
118.838 |
|
C5 |
C4 |
C10 |
120.000 |
|
C5 |
C6 |
C12 |
120.000 |
|
C5 |
C11 |
C20 |
118.838 |
|
C5 |
C11 |
C21 |
118.838 |
|
C6 |
C1 |
C7 |
120.000 |
|
C6 |
C5 |
C11 |
120.000 |
|
C6 |
C12 |
C22 |
118.838 |
|
C6 |
C12 |
C23 |
118.838 |
|
C7 |
C13 |
C14 |
121.162 |
|
C7 |
C24 |
C23 |
121.162 |
|
C8 |
C14 |
C13 |
121.162 |
|
C8 |
C15 |
C16 |
121.162 |
|
C9 |
C16 |
C15 |
121.162 |
|
C9 |
C17 |
C18 |
121.162 |
|
C10 |
C18 |
C17 |
121.162 |
|
C10 |
C19 |
C20 |
121.162 |
|
C11 |
C20 |
C19 |
121.162 |
|
C11 |
C21 |
C22 |
121.162 |
|
C12 |
C22 |
C21 |
121.162 |
|
C12 |
C23 |
C24 |
121.162 |
|
C13 |
C7 |
C24 |
122.324 |
|
C14 |
C8 |
C15 |
122.324 |
|
C16 |
C9 |
C17 |
122.324 |
|
C18 |
C10 |
C19 |
122.324 |
|
C20 |
C11 |
C21 |
122.324 |
|
C22 |
C12 |
C23 |
122.324 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C7 |
C13 |
H25 |
118.593 |
|
C7 |
C24 |
H36 |
118.593 |
|
C8 |
C14 |
H26 |
118.593 |
|
C8 |
C15 |
H27 |
118.593 |
|
C9 |
C16 |
H28 |
118.593 |
|
C9 |
C17 |
H29 |
118.593 |
|
C10 |
C18 |
H30 |
118.593 |
|
C10 |
C19 |
H31 |
118.593 |
|
C11 |
C20 |
H32 |
118.593 |
|
C11 |
C21 |
H33 |
118.593 |
|
C12 |
C22 |
H34 |
118.593 |
|
C12 |
C23 |
H35 |
118.593 |
|
C13 |
C14 |
H26 |
120.245 |
|
C14 |
C13 |
H25 |
120.245 |
|
C15 |
C16 |
H28 |
120.245 |
|
C16 |
C15 |
H27 |
120.245 |
|
C17 |
C18 |
H30 |
120.245 |
|
C18 |
C17 |
H29 |
120.245 |
|
C19 |
C20 |
H32 |
120.245 |
|
C20 |
C19 |
H31 |
120.245 |
|
C21 |
C22 |
H34 |
120.245 |
|
C22 |
C21 |
H33 |
120.245 |
|
C23 |
C24 |
H36 |
120.245 |
|
C24 |
C23 |
H35 |
120.245 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.