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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
B3LYP/CEP-121G
Point group is D6h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.4434 |
0.0000 |
|
0.0000 |
1.4434 |
0.0000 |
| C2 |
1.2500 |
0.7217 |
0.0000 |
|
1.2500 |
0.7217 |
0.0000 |
| C3 |
1.2500 |
-0.7217 |
0.0000 |
|
1.2500 |
-0.7217 |
0.0000 |
| C4 |
0.0000 |
-1.4434 |
0.0000 |
|
-0.0000 |
-1.4434 |
0.0000 |
| C5 |
-1.2500 |
-0.7217 |
0.0000 |
|
-1.2500 |
-0.7217 |
0.0000 |
| C6 |
-1.2500 |
0.7217 |
0.0000 |
|
-1.2500 |
0.7217 |
0.0000 |
| C7 |
0.0000 |
2.8801 |
0.0000 |
|
0.0000 |
2.8801 |
0.0000 |
| C8 |
2.4942 |
1.4400 |
0.0000 |
|
2.4942 |
1.4400 |
0.0000 |
| C9 |
2.4942 |
-1.4400 |
0.0000 |
|
2.4942 |
-1.4400 |
0.0000 |
| C10 |
0.0000 |
-2.8801 |
0.0000 |
|
-0.0000 |
-2.8801 |
0.0000 |
| C11 |
-2.4942 |
-1.4400 |
0.0000 |
|
-2.4942 |
-1.4400 |
0.0000 |
| C12 |
-2.4942 |
1.4400 |
0.0000 |
|
-2.4942 |
1.4400 |
0.0000 |
| C13 |
1.2617 |
3.5752 |
0.0000 |
|
1.2617 |
3.5752 |
0.0000 |
| C14 |
2.4654 |
2.8803 |
0.0000 |
|
2.4654 |
2.8803 |
0.0000 |
| C15 |
3.7271 |
0.6949 |
0.0000 |
|
3.7271 |
0.6949 |
0.0000 |
| C16 |
3.7271 |
-0.6949 |
0.0000 |
|
3.7271 |
-0.6949 |
0.0000 |
| C17 |
2.4654 |
-2.8803 |
0.0000 |
|
2.4654 |
-2.8803 |
0.0000 |
| C18 |
1.2617 |
-3.5752 |
0.0000 |
|
1.2617 |
-3.5752 |
0.0000 |
| C19 |
-1.2617 |
-3.5752 |
0.0000 |
|
-1.2617 |
-3.5752 |
0.0000 |
| C20 |
-2.4654 |
-2.8803 |
0.0000 |
|
-2.4654 |
-2.8803 |
0.0000 |
| C21 |
-3.7271 |
-0.6949 |
0.0000 |
|
-3.7271 |
-0.6949 |
0.0000 |
| C22 |
-3.7271 |
0.6949 |
0.0000 |
|
-3.7271 |
0.6949 |
0.0000 |
| C23 |
-2.4654 |
2.8803 |
0.0000 |
|
-2.4654 |
2.8803 |
0.0000 |
| C24 |
-1.2617 |
3.5752 |
0.0000 |
|
-1.2617 |
3.5752 |
0.0000 |
| H25 |
1.2595 |
4.6640 |
0.0000 |
|
1.2595 |
4.6640 |
0.0000 |
| H26 |
3.4094 |
3.4227 |
0.0000 |
|
3.4094 |
3.4227 |
0.0000 |
| H27 |
4.6689 |
1.2413 |
0.0000 |
|
4.6689 |
1.2413 |
0.0000 |
| H28 |
4.6689 |
-1.2413 |
0.0000 |
|
4.6689 |
-1.2413 |
0.0000 |
| H29 |
3.4094 |
-3.4227 |
0.0000 |
|
3.4094 |
-3.4227 |
0.0000 |
| H30 |
1.2595 |
-4.6640 |
0.0000 |
|
1.2595 |
-4.6640 |
0.0000 |
| H31 |
-1.2595 |
-4.6640 |
0.0000 |
|
-1.2595 |
-4.6640 |
0.0000 |
| H32 |
-3.4094 |
-3.4227 |
0.0000 |
|
-3.4094 |
-3.4227 |
0.0000 |
| H33 |
-4.6689 |
-1.2413 |
0.0000 |
|
-4.6689 |
-1.2413 |
0.0000 |
| H34 |
-4.6689 |
1.2413 |
0.0000 |
|
-4.6689 |
1.2413 |
0.0000 |
| H35 |
-3.4094 |
3.4227 |
0.0000 |
|
-3.4094 |
3.4227 |
0.0000 |
| H36 |
-1.2595 |
4.6640 |
0.0000 |
|
-1.2595 |
4.6640 |
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 |
|
1.4434 |
2.5000 |
2.8868 |
2.5000 |
1.4434 |
1.4367 |
2.4942 |
3.8125 |
4.3235 |
3.8125 |
2.4942 |
2.4772 |
2.8535 |
3.8015 |
4.2969 |
4.9772 |
5.1748 |
5.1748 |
4.9772 |
4.2969 |
3.8015 |
2.8535 |
2.4772 |
3.4581 |
3.9423 |
4.6733 |
5.3857 |
5.9417 |
6.2359 |
6.2359 |
5.9417 |
5.3857 |
4.6733 |
3.9423 |
3.4581 |
| C2 |
1.4434 |
|
1.4434 |
2.5000 |
2.8868 |
2.5000 |
2.4942 |
1.4367 |
2.4942 |
3.8125 |
4.3235 |
3.8125 |
2.8535 |
2.4772 |
2.4772 |
2.8535 |
3.8015 |
4.2969 |
4.9772 |
5.1748 |
5.1748 |
4.9772 |
4.2969 |
3.8015 |
3.9423 |
3.4581 |
3.4581 |
3.9423 |
4.6733 |
5.3857 |
5.9417 |
6.2359 |
6.2359 |
5.9417 |
5.3857 |
4.6733 |
| C3 |
2.5000 |
1.4434 |
|
1.4434 |
2.5000 |
2.8868 |
3.8125 |
2.4942 |
1.4367 |
2.4942 |
3.8125 |
4.3235 |
4.2969 |
3.8015 |
2.8535 |
2.4772 |
2.4772 |
2.8535 |
3.8015 |
4.2969 |
4.9772 |
5.1748 |
5.1748 |
4.9772 |
5.3857 |
4.6733 |
3.9423 |
3.4581 |
3.4581 |
3.9423 |
4.6733 |
5.3857 |
5.9417 |
6.2359 |
6.2359 |
5.9417 |
| C4 |
2.8868 |
2.5000 |
1.4434 |
|
1.4434 |
2.5000 |
4.3235 |
3.8125 |
2.4942 |
1.4367 |
2.4942 |
3.8125 |
5.1748 |
4.9772 |
4.2969 |
3.8015 |
2.8535 |
2.4772 |
2.4772 |
2.8535 |
3.8015 |
4.2969 |
4.9772 |
5.1748 |
6.2359 |
5.9417 |
5.3857 |
4.6733 |
3.9423 |
3.4581 |
3.4581 |
3.9423 |
4.6733 |
5.3857 |
5.9417 |
6.2359 |
| C5 |
2.5000 |
2.8868 |
2.5000 |
1.4434 |
|
1.4434 |
3.8125 |
4.3235 |
3.8125 |
2.4942 |
1.4367 |
2.4942 |
4.9772 |
5.1748 |
5.1748 |
4.9772 |
4.2969 |
3.8015 |
2.8535 |
2.4772 |
2.4772 |
2.8535 |
3.8015 |
4.2969 |
5.9417 |
6.2359 |
6.2359 |
5.9417 |
5.3857 |
4.6733 |
3.9423 |
3.4581 |
3.4581 |
3.9423 |
4.6733 |
5.3857 |
| C6 |
1.4434 |
2.5000 |
2.8868 |
2.5000 |
1.4434 |
| 2.4942 |
3.8125 |
4.3235 |
3.8125 |
2.4942 |
1.4367 |
3.8015 |
4.2969 |
4.9772 |
5.1748 |
5.1748 |
4.9772 |
4.2969 |
3.8015 |
2.8535 |
2.4772 |
2.4772 |
2.8535 |
4.6733 |
5.3857 |
5.9417 |
6.2359 |
6.2359 |
5.9417 |
5.3857 |
4.6733 |
3.9423 |
3.4581 |
3.4581 |
3.9423 |
| C7 |
1.4367 |
2.4942 |
3.8125 |
4.3235 |
3.8125 |
2.4942 |
| 2.8801 |
4.9884 |
5.7601 |
4.9884 |
2.8801 |
1.4406 |
2.4654 |
4.3204 |
5.1645 |
6.2658 |
6.5774 |
6.5774 |
6.2658 |
5.1645 |
4.3204 |
2.4654 |
1.4406 |
2.1837 |
3.4523 |
4.9481 |
6.2277 |
7.1659 |
7.6485 |
7.6485 |
7.1659 |
6.2277 |
4.9481 |
3.4523 |
2.1837 |
| C8 |
2.4942 |
1.4367 |
2.4942 |
3.8125 |
4.3235 |
3.8125 |
2.8801 |
| 2.8801 |
4.9884 |
5.7601 |
4.9884 |
2.4654 |
1.4406 |
1.4406 |
2.4654 |
4.3204 |
5.1645 |
6.2658 |
6.5774 |
6.5774 |
6.2658 |
5.1645 |
4.3204 |
3.4523 |
2.1837 |
2.1837 |
3.4523 |
4.9481 |
6.2277 |
7.1659 |
7.6485 |
7.6485 |
7.1659 |
6.2277 |
4.9481 |
| C9 |
3.8125 |
2.4942 |
1.4367 |
2.4942 |
3.8125 |
4.3235 |
4.9884 |
2.8801 |
| 2.8801 |
4.9884 |
5.7601 |
5.1645 |
4.3204 |
2.4654 |
1.4406 |
1.4406 |
2.4654 |
4.3204 |
5.1645 |
6.2658 |
6.5774 |
6.5774 |
6.2658 |
6.2277 |
4.9481 |
3.4523 |
2.1837 |
2.1837 |
3.4523 |
4.9481 |
6.2277 |
7.1659 |
7.6485 |
7.6485 |
7.1659 |
| C10 |
4.3235 |
3.8125 |
2.4942 |
1.4367 |
2.4942 |
3.8125 |
5.7601 |
4.9884 |
2.8801 |
| 2.8801 |
4.9884 |
6.5774 |
6.2658 |
5.1645 |
4.3204 |
2.4654 |
1.4406 |
1.4406 |
2.4654 |
4.3204 |
5.1645 |
6.2658 |
6.5774 |
7.6485 |
7.1659 |
6.2277 |
4.9481 |
3.4523 |
2.1837 |
2.1837 |
3.4523 |
4.9481 |
6.2277 |
7.1659 |
7.6485 |
| C11 |
3.8125 |
4.3235 |
3.8125 |
2.4942 |
1.4367 |
2.4942 |
4.9884 |
5.7601 |
4.9884 |
2.8801 |
| 2.8801 |
6.2658 |
6.5774 |
6.5774 |
6.2658 |
5.1645 |
4.3204 |
2.4654 |
1.4406 |
1.4406 |
2.4654 |
4.3204 |
5.1645 |
7.1659 |
7.6485 |
7.6485 |
7.1659 |
6.2277 |
4.9481 |
3.4523 |
2.1837 |
2.1837 |
3.4523 |
4.9481 |
6.2277 |
| C12 |
2.4942 |
3.8125 |
4.3235 |
3.8125 |
2.4942 |
1.4367 |
2.8801 |
4.9884 |
5.7601 |
4.9884 |
2.8801 |
| 4.3204 |
5.1645 |
6.2658 |
6.5774 |
6.5774 |
6.2658 |
5.1645 |
4.3204 |
2.4654 |
1.4406 |
1.4406 |
2.4654 |
4.9481 |
6.2277 |
7.1659 |
7.6485 |
7.6485 |
7.1659 |
6.2277 |
4.9481 |
3.4523 |
2.1837 |
2.1837 |
3.4523 |
| C13 |
2.4772 |
2.8535 |
4.2969 |
5.1748 |
4.9772 |
3.8015 |
1.4406 |
2.4654 |
5.1645 |
6.5774 |
6.2658 |
4.3204 |
|
1.3898 |
3.7913 |
4.9307 |
6.5668 |
7.1504 |
7.5826 |
7.4542 |
6.5668 |
5.7606 |
3.7913 |
2.5235 |
1.0888 |
2.1531 |
4.1299 |
5.8997 |
7.3201 |
8.2392 |
8.6163 |
8.4137 |
7.6401 |
6.3733 |
4.6736 |
2.7463 |
| C14 |
2.8535 |
2.4772 |
3.8015 |
4.9772 |
5.1748 |
4.2969 |
2.4654 |
1.4406 |
4.3204 |
6.2658 |
6.5774 |
5.1645 |
1.3898 |
| 2.5235 |
3.7913 |
5.7606 |
6.5668 |
7.4542 |
7.5826 |
7.1504 |
6.5668 |
4.9307 |
3.7913 |
2.1531 |
1.0888 |
2.7463 |
4.6736 |
6.3733 |
7.6401 |
8.4137 |
8.6163 |
8.2392 |
7.3201 |
5.8997 |
4.1299 |
| C15 |
3.8015 |
2.4772 |
2.8535 |
4.2969 |
5.1748 |
4.9772 |
4.3204 |
1.4406 |
2.4654 |
5.1645 |
6.5774 |
6.2658 |
3.7913 |
2.5235 |
|
1.3898 |
3.7913 |
4.9307 |
6.5668 |
7.1504 |
7.5826 |
7.4542 |
6.5668 |
5.7606 |
4.6736 |
2.7463 |
1.0888 |
2.1531 |
4.1299 |
5.8997 |
7.3201 |
8.2392 |
8.6163 |
8.4137 |
7.6401 |
6.3733 |
| C16 |
4.2969 |
2.8535 |
2.4772 |
3.8015 |
4.9772 |
5.1748 |
5.1645 |
2.4654 |
1.4406 |
4.3204 |
6.2658 |
6.5774 |
4.9307 |
3.7913 |
1.3898 |
| 2.5235 |
3.7913 |
5.7606 |
6.5668 |
7.4542 |
7.5826 |
7.1504 |
6.5668 |
5.8997 |
4.1299 |
2.1531 |
1.0888 |
2.7463 |
4.6736 |
6.3733 |
7.6401 |
8.4137 |
8.6163 |
8.2392 |
7.3201 |
| C17 |
4.9772 |
3.8015 |
2.4772 |
2.8535 |
4.2969 |
5.1748 |
6.2658 |
4.3204 |
1.4406 |
2.4654 |
5.1645 |
6.5774 |
6.5668 |
5.7606 |
3.7913 |
2.5235 |
|
1.3898 |
3.7913 |
4.9307 |
6.5668 |
7.1504 |
7.5826 |
7.4542 |
7.6401 |
6.3733 |
4.6736 |
2.7463 |
1.0888 |
2.1531 |
4.1299 |
5.8997 |
7.3201 |
8.2392 |
8.6163 |
8.4137 |
| C18 |
5.1748 |
4.2969 |
2.8535 |
2.4772 |
3.8015 |
4.9772 |
6.5774 |
5.1645 |
2.4654 |
1.4406 |
4.3204 |
6.2658 |
7.1504 |
6.5668 |
4.9307 |
3.7913 |
1.3898 |
| 2.5235 |
3.7913 |
5.7606 |
6.5668 |
7.4542 |
7.5826 |
8.2392 |
7.3201 |
5.8997 |
4.1299 |
2.1531 |
1.0888 |
2.7463 |
4.6736 |
6.3733 |
7.6401 |
8.4137 |
8.6163 |
| C19 |
5.1748 |
4.9772 |
3.8015 |
2.4772 |
2.8535 |
4.2969 |
6.5774 |
6.2658 |
4.3204 |
1.4406 |
2.4654 |
5.1645 |
7.5826 |
7.4542 |
6.5668 |
5.7606 |
3.7913 |
2.5235 |
|
1.3898 |
3.7913 |
4.9307 |
6.5668 |
7.1504 |
8.6163 |
8.4137 |
7.6401 |
6.3733 |
4.6736 |
2.7463 |
1.0888 |
2.1531 |
4.1299 |
5.8997 |
7.3201 |
8.2392 |
| C20 |
4.9772 |
5.1748 |
4.2969 |
2.8535 |
2.4772 |
3.8015 |
6.2658 |
6.5774 |
5.1645 |
2.4654 |
1.4406 |
4.3204 |
7.4542 |
7.5826 |
7.1504 |
6.5668 |
4.9307 |
3.7913 |
1.3898 |
| 2.5235 |
3.7913 |
5.7606 |
6.5668 |
8.4137 |
8.6163 |
8.2392 |
7.3201 |
5.8997 |
4.1299 |
2.1531 |
1.0888 |
2.7463 |
4.6736 |
6.3733 |
7.6401 |
| C21 |
4.2969 |
5.1748 |
4.9772 |
3.8015 |
2.4772 |
2.8535 |
5.1645 |
6.5774 |
6.2658 |
4.3204 |
1.4406 |
2.4654 |
6.5668 |
7.1504 |
7.5826 |
7.4542 |
6.5668 |
5.7606 |
3.7913 |
2.5235 |
|
1.3898 |
3.7913 |
4.9307 |
7.3201 |
8.2392 |
8.6163 |
8.4137 |
7.6401 |
6.3733 |
4.6736 |
2.7463 |
1.0888 |
2.1531 |
4.1299 |
5.8997 |
| C22 |
3.8015 |
4.9772 |
5.1748 |
4.2969 |
2.8535 |
2.4772 |
4.3204 |
6.2658 |
6.5774 |
5.1645 |
2.4654 |
1.4406 |
5.7606 |
6.5668 |
7.4542 |
7.5826 |
7.1504 |
6.5668 |
4.9307 |
3.7913 |
1.3898 |
| 2.5235 |
3.7913 |
6.3733 |
7.6401 |
8.4137 |
8.6163 |
8.2392 |
7.3201 |
5.8997 |
4.1299 |
2.1531 |
1.0888 |
2.7463 |
4.6736 |
| C23 |
2.8535 |
4.2969 |
5.1748 |
4.9772 |
3.8015 |
2.4772 |
2.4654 |
5.1645 |
6.5774 |
6.2658 |
4.3204 |
1.4406 |
3.7913 |
4.9307 |
6.5668 |
7.1504 |
7.5826 |
7.4542 |
6.5668 |
5.7606 |
3.7913 |
2.5235 |
|
1.3898 |
4.1299 |
5.8997 |
7.3201 |
8.2392 |
8.6163 |
8.4137 |
7.6401 |
6.3733 |
4.6736 |
2.7463 |
1.0888 |
2.1531 |
| C24 |
2.4772 |
3.8015 |
4.9772 |
5.1748 |
4.2969 |
2.8535 |
1.4406 |
4.3204 |
6.2658 |
6.5774 |
5.1645 |
2.4654 |
2.5235 |
3.7913 |
5.7606 |
6.5668 |
7.4542 |
7.5826 |
7.1504 |
6.5668 |
4.9307 |
3.7913 |
1.3898 |
| 2.7463 |
4.6736 |
6.3733 |
7.6401 |
8.4137 |
8.6163 |
8.2392 |
7.3201 |
5.8997 |
4.1299 |
2.1531 |
1.0888 |
| H25 |
3.4581 |
3.9423 |
5.3857 |
6.2359 |
5.9417 |
4.6733 |
2.1837 |
3.4523 |
6.2277 |
7.6485 |
7.1659 |
4.9481 |
1.0888 |
2.1531 |
4.6736 |
5.8997 |
7.6401 |
8.2392 |
8.6163 |
8.4137 |
7.3201 |
6.3733 |
4.1299 |
2.7463 |
| 2.4825 |
4.8311 |
6.8188 |
8.3676 |
9.3280 |
9.6621 |
9.3378 |
8.3676 |
6.8455 |
4.8311 |
2.5190 |
| H26 |
3.9423 |
3.4581 |
4.6733 |
5.9417 |
6.2359 |
5.3857 |
3.4523 |
2.1837 |
4.9481 |
7.1659 |
7.6485 |
6.2277 |
2.1531 |
1.0888 |
2.7463 |
4.1299 |
6.3733 |
7.3201 |
8.4137 |
8.6163 |
8.2392 |
7.6401 |
5.8997 |
4.6736 |
2.4825 |
| 2.5190 |
4.8311 |
6.8455 |
8.3676 |
9.3378 |
9.6621 |
9.3280 |
8.3676 |
6.8188 |
4.8311 |
| H27 |
4.6733 |
3.4581 |
3.9423 |
5.3857 |
6.2359 |
5.9417 |
4.9481 |
2.1837 |
3.4523 |
6.2277 |
7.6485 |
7.1659 |
4.1299 |
2.7463 |
1.0888 |
2.1531 |
4.6736 |
5.8997 |
7.6401 |
8.2392 |
8.6163 |
8.4137 |
7.3201 |
6.3733 |
4.8311 |
2.5190 |
| 2.4825 |
4.8311 |
6.8188 |
8.3676 |
9.3280 |
9.6621 |
9.3378 |
8.3676 |
6.8455 |
| H28 |
5.3857 |
3.9423 |
3.4581 |
4.6733 |
5.9417 |
6.2359 |
6.2277 |
3.4523 |
2.1837 |
4.9481 |
7.1659 |
7.6485 |
5.8997 |
4.6736 |
2.1531 |
1.0888 |
2.7463 |
4.1299 |
6.3733 |
7.3201 |
8.4137 |
8.6163 |
8.2392 |
7.6401 |
6.8188 |
4.8311 |
2.4825 |
| 2.5190 |
4.8311 |
6.8455 |
8.3676 |
9.3378 |
9.6621 |
9.3280 |
8.3676 |
| H29 |
5.9417 |
4.6733 |
3.4581 |
3.9423 |
5.3857 |
6.2359 |
7.1659 |
4.9481 |
2.1837 |
3.4523 |
6.2277 |
7.6485 |
7.3201 |
6.3733 |
4.1299 |
2.7463 |
1.0888 |
2.1531 |
4.6736 |
5.8997 |
7.6401 |
8.2392 |
8.6163 |
8.4137 |
8.3676 |
6.8455 |
4.8311 |
2.5190 |
| 2.4825 |
4.8311 |
6.8188 |
8.3676 |
9.3280 |
9.6621 |
9.3378 |
| H30 |
6.2359 |
5.3857 |
3.9423 |
3.4581 |
4.6733 |
5.9417 |
7.6485 |
6.2277 |
3.4523 |
2.1837 |
4.9481 |
7.1659 |
8.2392 |
7.6401 |
5.8997 |
4.6736 |
2.1531 |
1.0888 |
2.7463 |
4.1299 |
6.3733 |
7.3201 |
8.4137 |
8.6163 |
9.3280 |
8.3676 |
6.8188 |
4.8311 |
2.4825 |
| 2.5190 |
4.8311 |
6.8455 |
8.3676 |
9.3378 |
9.6621 |
| H31 |
6.2359 |
5.9417 |
4.6733 |
3.4581 |
3.9423 |
5.3857 |
7.6485 |
7.1659 |
4.9481 |
2.1837 |
3.4523 |
6.2277 |
8.6163 |
8.4137 |
7.3201 |
6.3733 |
4.1299 |
2.7463 |
1.0888 |
2.1531 |
4.6736 |
5.8997 |
7.6401 |
8.2392 |
9.6621 |
9.3378 |
8.3676 |
6.8455 |
4.8311 |
2.5190 |
| 2.4825 |
4.8311 |
6.8188 |
8.3676 |
9.3280 |
| H32 |
5.9417 |
6.2359 |
5.3857 |
3.9423 |
3.4581 |
4.6733 |
7.1659 |
7.6485 |
6.2277 |
3.4523 |
2.1837 |
4.9481 |
8.4137 |
8.6163 |
8.2392 |
7.6401 |
5.8997 |
4.6736 |
2.1531 |
1.0888 |
2.7463 |
4.1299 |
6.3733 |
7.3201 |
9.3378 |
9.6621 |
9.3280 |
8.3676 |
6.8188 |
4.8311 |
2.4825 |
| 2.5190 |
4.8311 |
6.8455 |
8.3676 |
| H33 |
5.3857 |
6.2359 |
5.9417 |
4.6733 |
3.4581 |
3.9423 |
6.2277 |
7.6485 |
7.1659 |
4.9481 |
2.1837 |
3.4523 |
7.6401 |
8.2392 |
8.6163 |
8.4137 |
7.3201 |
6.3733 |
4.1299 |
2.7463 |
1.0888 |
2.1531 |
4.6736 |
5.8997 |
8.3676 |
9.3280 |
9.6621 |
9.3378 |
8.3676 |
6.8455 |
4.8311 |
2.5190 |
| 2.4825 |
4.8311 |
6.8188 |
| H34 |
4.6733 |
5.9417 |
6.2359 |
5.3857 |
3.9423 |
3.4581 |
4.9481 |
7.1659 |
7.6485 |
6.2277 |
3.4523 |
2.1837 |
6.3733 |
7.3201 |
8.4137 |
8.6163 |
8.2392 |
7.6401 |
5.8997 |
4.6736 |
2.1531 |
1.0888 |
2.7463 |
4.1299 |
6.8455 |
8.3676 |
9.3378 |
9.6621 |
9.3280 |
8.3676 |
6.8188 |
4.8311 |
2.4825 |
| 2.5190 |
4.8311 |
| H35 |
3.9423 |
5.3857 |
6.2359 |
5.9417 |
4.6733 |
3.4581 |
3.4523 |
6.2277 |
7.6485 |
7.1659 |
4.9481 |
2.1837 |
4.6736 |
5.8997 |
7.6401 |
8.2392 |
8.6163 |
8.4137 |
7.3201 |
6.3733 |
4.1299 |
2.7463 |
1.0888 |
2.1531 |
4.8311 |
6.8188 |
8.3676 |
9.3280 |
9.6621 |
9.3378 |
8.3676 |
6.8455 |
4.8311 |
2.5190 |
| 2.4825 |
| H36 |
3.4581 |
4.6733 |
5.9417 |
6.2359 |
5.3857 |
3.9423 |
2.1837 |
4.9481 |
7.1659 |
7.6485 |
6.2277 |
3.4523 |
2.7463 |
4.1299 |
6.3733 |
7.3201 |
8.4137 |
8.6163 |
8.2392 |
7.6401 |
5.8997 |
4.6736 |
2.1531 |
1.0888 |
2.5190 |
4.8311 |
6.8455 |
8.3676 |
9.3378 |
9.6621 |
9.3280 |
8.3676 |
6.8188 |
4.8311 |
2.4825 |
|
Maximum atom distance is 9.6621Å
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 |
118.852 |
|
C1 |
C7 |
C24 |
118.852 |
|
C2 |
C1 |
C6 |
120.000 |
|
C2 |
C1 |
C7 |
120.000 |
|
C2 |
C3 |
C4 |
120.000 |
|
C2 |
C3 |
C9 |
120.000 |
|
C2 |
C8 |
C14 |
118.852 |
|
C2 |
C8 |
C15 |
118.852 |
|
C3 |
C2 |
C8 |
120.000 |
|
C3 |
C4 |
C5 |
120.000 |
|
C3 |
C4 |
C10 |
120.000 |
|
C3 |
C9 |
C16 |
118.852 |
|
C3 |
C9 |
C17 |
118.852 |
|
C4 |
C3 |
C9 |
120.000 |
|
C4 |
C5 |
C6 |
120.000 |
|
C4 |
C5 |
C11 |
120.000 |
|
C4 |
C10 |
C18 |
118.852 |
|
C4 |
C10 |
C19 |
118.852 |
|
C5 |
C4 |
C10 |
120.000 |
|
C5 |
C6 |
C12 |
120.000 |
|
C5 |
C11 |
C20 |
118.852 |
|
C5 |
C11 |
C21 |
118.852 |
|
C6 |
C1 |
C7 |
120.000 |
|
C6 |
C5 |
C11 |
120.000 |
|
C6 |
C12 |
C22 |
118.852 |
|
C6 |
C12 |
C23 |
118.852 |
|
C7 |
C13 |
C14 |
121.148 |
|
C7 |
C24 |
C23 |
121.148 |
|
C8 |
C14 |
C13 |
121.148 |
|
C8 |
C15 |
C16 |
121.148 |
|
C9 |
C16 |
C15 |
121.148 |
|
C9 |
C17 |
C18 |
121.148 |
|
C10 |
C18 |
C17 |
121.148 |
|
C10 |
C19 |
C20 |
121.148 |
|
C11 |
C20 |
C19 |
121.148 |
|
C11 |
C21 |
C22 |
121.148 |
|
C12 |
C22 |
C21 |
121.148 |
|
C12 |
C23 |
C24 |
121.148 |
|
C13 |
C7 |
C24 |
122.296 |
|
C14 |
C8 |
C15 |
122.296 |
|
C16 |
C9 |
C17 |
122.296 |
|
C18 |
C10 |
C19 |
122.296 |
|
C20 |
C11 |
C21 |
122.296 |
|
C22 |
C12 |
C23 |
122.296 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C7 |
C13 |
H25 |
118.734 |
|
C7 |
C24 |
H36 |
118.734 |
|
C8 |
C14 |
H26 |
118.734 |
|
C8 |
C15 |
H27 |
118.734 |
|
C9 |
C16 |
H28 |
118.734 |
|
C9 |
C17 |
H29 |
118.734 |
|
C10 |
C18 |
H30 |
118.734 |
|
C10 |
C19 |
H31 |
118.734 |
|
C11 |
C20 |
H32 |
118.734 |
|
C11 |
C21 |
H33 |
118.734 |
|
C12 |
C22 |
H34 |
118.734 |
|
C12 |
C23 |
H35 |
118.734 |
|
C13 |
C14 |
H26 |
120.119 |
|
C14 |
C13 |
H25 |
120.119 |
|
C15 |
C16 |
H28 |
120.119 |
|
C16 |
C15 |
H27 |
120.119 |
|
C17 |
C18 |
H30 |
120.119 |
|
C18 |
C17 |
H29 |
120.119 |
|
C19 |
C20 |
H32 |
120.119 |
|
C20 |
C19 |
H31 |
120.119 |
|
C21 |
C22 |
H34 |
120.119 |
|
C22 |
C21 |
H33 |
120.119 |
|
C23 |
C24 |
H36 |
120.119 |
|
C24 |
C23 |
H35 |
120.119 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.