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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
HF/6-31G(2df,p)
Point group is D6h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.4243 |
0.0000 |
|
1.4243 |
0.0000 |
0.0000 |
| C2 |
1.2335 |
0.7122 |
0.0000 |
|
0.7122 |
1.2335 |
0.0000 |
| C3 |
1.2335 |
-0.7122 |
0.0000 |
|
-0.7122 |
1.2335 |
0.0000 |
| C4 |
0.0000 |
-1.4243 |
0.0000 |
|
-1.4243 |
0.0000 |
0.0000 |
| C5 |
-1.2335 |
-0.7122 |
0.0000 |
|
-0.7122 |
-1.2335 |
0.0000 |
| C6 |
-1.2335 |
0.7122 |
0.0000 |
|
0.7122 |
-1.2335 |
0.0000 |
| C7 |
0.0000 |
2.8192 |
0.0000 |
|
2.8192 |
0.0000 |
0.0000 |
| C8 |
2.4415 |
1.4096 |
0.0000 |
|
1.4096 |
2.4415 |
0.0000 |
| C9 |
2.4415 |
-1.4096 |
0.0000 |
|
-1.4096 |
2.4415 |
0.0000 |
| C10 |
0.0000 |
-2.8192 |
0.0000 |
|
-2.8192 |
0.0000 |
0.0000 |
| C11 |
-2.4415 |
-1.4096 |
0.0000 |
|
-1.4096 |
-2.4415 |
0.0000 |
| C12 |
-2.4415 |
1.4096 |
0.0000 |
|
1.4096 |
-2.4415 |
0.0000 |
| C13 |
1.2451 |
3.5071 |
0.0000 |
|
3.5071 |
1.2451 |
0.0000 |
| C14 |
2.4147 |
2.8318 |
0.0000 |
|
2.8318 |
2.4147 |
0.0000 |
| C15 |
3.6598 |
0.6753 |
0.0000 |
|
0.6753 |
3.6598 |
0.0000 |
| C16 |
3.6598 |
-0.6753 |
0.0000 |
|
-0.6753 |
3.6598 |
0.0000 |
| C17 |
2.4147 |
-2.8318 |
0.0000 |
|
-2.8318 |
2.4147 |
0.0000 |
| C18 |
1.2451 |
-3.5071 |
0.0000 |
|
-3.5071 |
1.2451 |
0.0000 |
| C19 |
-1.2451 |
-3.5071 |
0.0000 |
|
-3.5071 |
-1.2451 |
0.0000 |
| C20 |
-2.4147 |
-2.8318 |
0.0000 |
|
-2.8318 |
-2.4147 |
0.0000 |
| C21 |
-3.6598 |
-0.6753 |
0.0000 |
|
-0.6753 |
-3.6598 |
0.0000 |
| C22 |
-3.6598 |
0.6753 |
0.0000 |
|
0.6753 |
-3.6598 |
0.0000 |
| C23 |
-2.4147 |
2.8318 |
0.0000 |
|
2.8318 |
-2.4147 |
0.0000 |
| C24 |
-1.2451 |
3.5071 |
0.0000 |
|
3.5071 |
-1.2451 |
0.0000 |
| H25 |
1.2409 |
4.5831 |
0.0000 |
|
4.5831 |
1.2409 |
0.0000 |
| H26 |
3.3486 |
3.3662 |
0.0000 |
|
3.3662 |
3.3486 |
0.0000 |
| H27 |
4.5895 |
1.2169 |
0.0000 |
|
1.2169 |
4.5895 |
0.0000 |
| H28 |
4.5895 |
-1.2169 |
0.0000 |
|
-1.2169 |
4.5895 |
0.0000 |
| H29 |
3.3486 |
-3.3662 |
0.0000 |
|
-3.3662 |
3.3486 |
0.0000 |
| H30 |
1.2409 |
-4.5831 |
0.0000 |
|
-4.5831 |
1.2409 |
0.0000 |
| H31 |
-1.2409 |
-4.5831 |
0.0000 |
|
-4.5831 |
-1.2409 |
0.0000 |
| H32 |
-3.3486 |
-3.3662 |
0.0000 |
|
-3.3662 |
-3.3486 |
0.0000 |
| H33 |
-4.5895 |
-1.2169 |
0.0000 |
|
-1.2169 |
-4.5895 |
0.0000 |
| H34 |
-4.5895 |
1.2169 |
0.0000 |
|
1.2169 |
-4.5895 |
0.0000 |
| H35 |
-3.3486 |
3.3662 |
0.0000 |
|
3.3662 |
-3.3486 |
0.0000 |
| H36 |
-1.2409 |
4.5831 |
0.0000 |
|
4.5831 |
-1.2409 |
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 |
|
1.4243 |
2.4670 |
2.8486 |
2.4670 |
1.4243 |
1.3949 |
2.4416 |
3.7406 |
4.2436 |
3.7406 |
2.4416 |
2.4266 |
2.7950 |
3.7357 |
4.2193 |
4.8934 |
5.0862 |
5.0862 |
4.8934 |
4.2193 |
3.7357 |
2.7950 |
2.4266 |
3.3938 |
3.8709 |
4.5942 |
5.2952 |
5.8449 |
6.1342 |
6.1342 |
5.8449 |
5.2952 |
4.5942 |
3.8709 |
3.3938 |
| C2 |
1.4243 |
|
1.4243 |
2.4670 |
2.8486 |
2.4670 |
2.4416 |
1.3949 |
2.4416 |
3.7406 |
4.2436 |
3.7406 |
2.7950 |
2.4266 |
2.4266 |
2.7950 |
3.7357 |
4.2193 |
4.8934 |
5.0862 |
5.0862 |
4.8934 |
4.2193 |
3.7357 |
3.8709 |
3.3938 |
3.3938 |
3.8709 |
4.5942 |
5.2952 |
5.8449 |
6.1342 |
6.1342 |
5.8449 |
5.2952 |
4.5942 |
| C3 |
2.4670 |
1.4243 |
|
1.4243 |
2.4670 |
2.8486 |
3.7406 |
2.4416 |
1.3949 |
2.4416 |
3.7406 |
4.2436 |
4.2193 |
3.7357 |
2.7950 |
2.4266 |
2.4266 |
2.7950 |
3.7357 |
4.2193 |
4.8934 |
5.0862 |
5.0862 |
4.8934 |
5.2952 |
4.5942 |
3.8709 |
3.3938 |
3.3938 |
3.8709 |
4.5942 |
5.2952 |
5.8449 |
6.1342 |
6.1342 |
5.8449 |
| C4 |
2.8486 |
2.4670 |
1.4243 |
|
1.4243 |
2.4670 |
4.2436 |
3.7406 |
2.4416 |
1.3949 |
2.4416 |
3.7406 |
5.0862 |
4.8934 |
4.2193 |
3.7357 |
2.7950 |
2.4266 |
2.4266 |
2.7950 |
3.7357 |
4.2193 |
4.8934 |
5.0862 |
6.1342 |
5.8449 |
5.2952 |
4.5942 |
3.8709 |
3.3938 |
3.3938 |
3.8709 |
4.5942 |
5.2952 |
5.8449 |
6.1342 |
| C5 |
2.4670 |
2.8486 |
2.4670 |
1.4243 |
|
1.4243 |
3.7406 |
4.2436 |
3.7406 |
2.4416 |
1.3949 |
2.4416 |
4.8934 |
5.0862 |
5.0862 |
4.8934 |
4.2193 |
3.7357 |
2.7950 |
2.4266 |
2.4266 |
2.7950 |
3.7357 |
4.2193 |
5.8449 |
6.1342 |
6.1342 |
5.8449 |
5.2952 |
4.5942 |
3.8709 |
3.3938 |
3.3938 |
3.8709 |
4.5942 |
5.2952 |
| C6 |
1.4243 |
2.4670 |
2.8486 |
2.4670 |
1.4243 |
| 2.4416 |
3.7406 |
4.2436 |
3.7406 |
2.4416 |
1.3949 |
3.7357 |
4.2193 |
4.8934 |
5.0862 |
5.0862 |
4.8934 |
4.2193 |
3.7357 |
2.7950 |
2.4266 |
2.4266 |
2.7950 |
4.5942 |
5.2952 |
5.8449 |
6.1342 |
6.1342 |
5.8449 |
5.2952 |
4.5942 |
3.8709 |
3.3938 |
3.3938 |
3.8709 |
| C7 |
1.3949 |
2.4416 |
3.7406 |
4.2436 |
3.7406 |
2.4416 |
| 2.8192 |
4.8831 |
5.6385 |
4.8831 |
2.8192 |
1.4225 |
2.4147 |
4.2416 |
5.0602 |
6.1454 |
6.4477 |
6.4477 |
6.1454 |
5.0602 |
4.2416 |
2.4147 |
1.4225 |
2.1566 |
3.3930 |
4.8612 |
6.1118 |
7.0337 |
7.5056 |
7.5056 |
7.0337 |
6.1118 |
4.8612 |
3.3930 |
2.1566 |
| C8 |
2.4416 |
1.3949 |
2.4416 |
3.7406 |
4.2436 |
3.7406 |
2.8192 |
| 2.8192 |
4.8831 |
5.6385 |
4.8831 |
2.4147 |
1.4225 |
1.4225 |
2.4147 |
4.2416 |
5.0602 |
6.1454 |
6.4477 |
6.4477 |
6.1454 |
5.0602 |
4.2416 |
3.3930 |
2.1566 |
2.1566 |
3.3930 |
4.8612 |
6.1118 |
7.0337 |
7.5056 |
7.5056 |
7.0337 |
6.1118 |
4.8612 |
| C9 |
3.7406 |
2.4416 |
1.3949 |
2.4416 |
3.7406 |
4.2436 |
4.8831 |
2.8192 |
| 2.8192 |
4.8831 |
5.6385 |
5.0602 |
4.2416 |
2.4147 |
1.4225 |
1.4225 |
2.4147 |
4.2416 |
5.0602 |
6.1454 |
6.4477 |
6.4477 |
6.1454 |
6.1118 |
4.8612 |
3.3930 |
2.1566 |
2.1566 |
3.3930 |
4.8612 |
6.1118 |
7.0337 |
7.5056 |
7.5056 |
7.0337 |
| C10 |
4.2436 |
3.7406 |
2.4416 |
1.3949 |
2.4416 |
3.7406 |
5.6385 |
4.8831 |
2.8192 |
| 2.8192 |
4.8831 |
6.4477 |
6.1454 |
5.0602 |
4.2416 |
2.4147 |
1.4225 |
1.4225 |
2.4147 |
4.2416 |
5.0602 |
6.1454 |
6.4477 |
7.5056 |
7.0337 |
6.1118 |
4.8612 |
3.3930 |
2.1566 |
2.1566 |
3.3930 |
4.8612 |
6.1118 |
7.0337 |
7.5056 |
| C11 |
3.7406 |
4.2436 |
3.7406 |
2.4416 |
1.3949 |
2.4416 |
4.8831 |
5.6385 |
4.8831 |
2.8192 |
| 2.8192 |
6.1454 |
6.4477 |
6.4477 |
6.1454 |
5.0602 |
4.2416 |
2.4147 |
1.4225 |
1.4225 |
2.4147 |
4.2416 |
5.0602 |
7.0337 |
7.5056 |
7.5056 |
7.0337 |
6.1118 |
4.8612 |
3.3930 |
2.1566 |
2.1566 |
3.3930 |
4.8612 |
6.1118 |
| C12 |
2.4416 |
3.7406 |
4.2436 |
3.7406 |
2.4416 |
1.3949 |
2.8192 |
4.8831 |
5.6385 |
4.8831 |
2.8192 |
| 4.2416 |
5.0602 |
6.1454 |
6.4477 |
6.4477 |
6.1454 |
5.0602 |
4.2416 |
2.4147 |
1.4225 |
1.4225 |
2.4147 |
4.8612 |
6.1118 |
7.0337 |
7.5056 |
7.5056 |
7.0337 |
6.1118 |
4.8612 |
3.3930 |
2.1566 |
2.1566 |
3.3930 |
| C13 |
2.4266 |
2.7950 |
4.2193 |
5.0862 |
4.8934 |
3.7357 |
1.4225 |
2.4147 |
5.0602 |
6.4477 |
6.1454 |
4.2416 |
|
1.3506 |
3.7216 |
4.8294 |
6.4460 |
7.0143 |
7.4432 |
7.3196 |
6.4460 |
5.6637 |
3.7216 |
2.4902 |
1.0760 |
2.1082 |
4.0535 |
5.7880 |
7.1880 |
8.0902 |
8.4636 |
8.2671 |
7.5073 |
6.2680 |
4.5958 |
2.7089 |
| C14 |
2.7950 |
2.4266 |
3.7357 |
4.8934 |
5.0862 |
4.2193 |
2.4147 |
1.4225 |
4.2416 |
6.1454 |
6.4477 |
5.0602 |
1.3506 |
| 2.4902 |
3.7216 |
5.6637 |
6.4460 |
7.3196 |
7.4432 |
7.0143 |
6.4460 |
4.8294 |
3.7216 |
2.1082 |
1.0760 |
2.7089 |
4.5958 |
6.2680 |
7.5073 |
8.2671 |
8.4636 |
8.0902 |
7.1880 |
5.7880 |
4.0535 |
| C15 |
3.7357 |
2.4266 |
2.7950 |
4.2193 |
5.0862 |
4.8934 |
4.2416 |
1.4225 |
2.4147 |
5.0602 |
6.4477 |
6.1454 |
3.7216 |
2.4902 |
|
1.3506 |
3.7216 |
4.8294 |
6.4460 |
7.0143 |
7.4432 |
7.3196 |
6.4460 |
5.6637 |
4.5958 |
2.7089 |
1.0760 |
2.1082 |
4.0535 |
5.7880 |
7.1880 |
8.0902 |
8.4636 |
8.2671 |
7.5073 |
6.2680 |
| C16 |
4.2193 |
2.7950 |
2.4266 |
3.7357 |
4.8934 |
5.0862 |
5.0602 |
2.4147 |
1.4225 |
4.2416 |
6.1454 |
6.4477 |
4.8294 |
3.7216 |
1.3506 |
| 2.4902 |
3.7216 |
5.6637 |
6.4460 |
7.3196 |
7.4432 |
7.0143 |
6.4460 |
5.7880 |
4.0535 |
2.1082 |
1.0760 |
2.7089 |
4.5958 |
6.2680 |
7.5073 |
8.2671 |
8.4636 |
8.0902 |
7.1880 |
| C17 |
4.8934 |
3.7357 |
2.4266 |
2.7950 |
4.2193 |
5.0862 |
6.1454 |
4.2416 |
1.4225 |
2.4147 |
5.0602 |
6.4477 |
6.4460 |
5.6637 |
3.7216 |
2.4902 |
|
1.3506 |
3.7216 |
4.8294 |
6.4460 |
7.0143 |
7.4432 |
7.3196 |
7.5073 |
6.2680 |
4.5958 |
2.7089 |
1.0760 |
2.1082 |
4.0535 |
5.7880 |
7.1880 |
8.0902 |
8.4636 |
8.2671 |
| C18 |
5.0862 |
4.2193 |
2.7950 |
2.4266 |
3.7357 |
4.8934 |
6.4477 |
5.0602 |
2.4147 |
1.4225 |
4.2416 |
6.1454 |
7.0143 |
6.4460 |
4.8294 |
3.7216 |
1.3506 |
| 2.4902 |
3.7216 |
5.6637 |
6.4460 |
7.3196 |
7.4432 |
8.0902 |
7.1880 |
5.7880 |
4.0535 |
2.1082 |
1.0760 |
2.7089 |
4.5958 |
6.2680 |
7.5073 |
8.2671 |
8.4636 |
| C19 |
5.0862 |
4.8934 |
3.7357 |
2.4266 |
2.7950 |
4.2193 |
6.4477 |
6.1454 |
4.2416 |
1.4225 |
2.4147 |
5.0602 |
7.4432 |
7.3196 |
6.4460 |
5.6637 |
3.7216 |
2.4902 |
|
1.3506 |
3.7216 |
4.8294 |
6.4460 |
7.0143 |
8.4636 |
8.2671 |
7.5073 |
6.2680 |
4.5958 |
2.7089 |
1.0760 |
2.1082 |
4.0535 |
5.7880 |
7.1880 |
8.0902 |
| C20 |
4.8934 |
5.0862 |
4.2193 |
2.7950 |
2.4266 |
3.7357 |
6.1454 |
6.4477 |
5.0602 |
2.4147 |
1.4225 |
4.2416 |
7.3196 |
7.4432 |
7.0143 |
6.4460 |
4.8294 |
3.7216 |
1.3506 |
| 2.4902 |
3.7216 |
5.6637 |
6.4460 |
8.2671 |
8.4636 |
8.0902 |
7.1880 |
5.7880 |
4.0535 |
2.1082 |
1.0760 |
2.7089 |
4.5958 |
6.2680 |
7.5073 |
| C21 |
4.2193 |
5.0862 |
4.8934 |
3.7357 |
2.4266 |
2.7950 |
5.0602 |
6.4477 |
6.1454 |
4.2416 |
1.4225 |
2.4147 |
6.4460 |
7.0143 |
7.4432 |
7.3196 |
6.4460 |
5.6637 |
3.7216 |
2.4902 |
|
1.3506 |
3.7216 |
4.8294 |
7.1880 |
8.0902 |
8.4636 |
8.2671 |
7.5073 |
6.2680 |
4.5958 |
2.7089 |
1.0760 |
2.1082 |
4.0535 |
5.7880 |
| C22 |
3.7357 |
4.8934 |
5.0862 |
4.2193 |
2.7950 |
2.4266 |
4.2416 |
6.1454 |
6.4477 |
5.0602 |
2.4147 |
1.4225 |
5.6637 |
6.4460 |
7.3196 |
7.4432 |
7.0143 |
6.4460 |
4.8294 |
3.7216 |
1.3506 |
| 2.4902 |
3.7216 |
6.2680 |
7.5073 |
8.2671 |
8.4636 |
8.0902 |
7.1880 |
5.7880 |
4.0535 |
2.1082 |
1.0760 |
2.7089 |
4.5958 |
| C23 |
2.7950 |
4.2193 |
5.0862 |
4.8934 |
3.7357 |
2.4266 |
2.4147 |
5.0602 |
6.4477 |
6.1454 |
4.2416 |
1.4225 |
3.7216 |
4.8294 |
6.4460 |
7.0143 |
7.4432 |
7.3196 |
6.4460 |
5.6637 |
3.7216 |
2.4902 |
|
1.3506 |
4.0535 |
5.7880 |
7.1880 |
8.0902 |
8.4636 |
8.2671 |
7.5073 |
6.2680 |
4.5958 |
2.7089 |
1.0760 |
2.1082 |
| C24 |
2.4266 |
3.7357 |
4.8934 |
5.0862 |
4.2193 |
2.7950 |
1.4225 |
4.2416 |
6.1454 |
6.4477 |
5.0602 |
2.4147 |
2.4902 |
3.7216 |
5.6637 |
6.4460 |
7.3196 |
7.4432 |
7.0143 |
6.4460 |
4.8294 |
3.7216 |
1.3506 |
| 2.7089 |
4.5958 |
6.2680 |
7.5073 |
8.2671 |
8.4636 |
8.0902 |
7.1880 |
5.7880 |
4.0535 |
2.1082 |
1.0760 |
| H25 |
3.3938 |
3.8709 |
5.2952 |
6.1342 |
5.8449 |
4.5942 |
2.1566 |
3.3930 |
6.1118 |
7.5056 |
7.0337 |
4.8612 |
1.0760 |
2.1082 |
4.5958 |
5.7880 |
7.5073 |
8.0902 |
8.4636 |
8.2671 |
7.1880 |
6.2680 |
4.0535 |
2.7089 |
| 2.4337 |
4.7481 |
6.6972 |
8.2240 |
9.1662 |
9.4962 |
9.1791 |
8.2240 |
6.7325 |
4.7481 |
2.4819 |
| H26 |
3.8709 |
3.3938 |
4.5942 |
5.8449 |
6.1342 |
5.2952 |
3.3930 |
2.1566 |
4.8612 |
7.0337 |
7.5056 |
6.1118 |
2.1082 |
1.0760 |
2.7089 |
4.0535 |
6.2680 |
7.1880 |
8.2671 |
8.4636 |
8.0902 |
7.5073 |
5.7880 |
4.5958 |
2.4337 |
| 2.4819 |
4.7481 |
6.7325 |
8.2240 |
9.1791 |
9.4962 |
9.1662 |
8.2240 |
6.6972 |
4.7481 |
| H27 |
4.5942 |
3.3938 |
3.8709 |
5.2952 |
6.1342 |
5.8449 |
4.8612 |
2.1566 |
3.3930 |
6.1118 |
7.5056 |
7.0337 |
4.0535 |
2.7089 |
1.0760 |
2.1082 |
4.5958 |
5.7880 |
7.5073 |
8.0902 |
8.4636 |
8.2671 |
7.1880 |
6.2680 |
4.7481 |
2.4819 |
| 2.4337 |
4.7481 |
6.6972 |
8.2240 |
9.1662 |
9.4962 |
9.1791 |
8.2240 |
6.7325 |
| H28 |
5.2952 |
3.8709 |
3.3938 |
4.5942 |
5.8449 |
6.1342 |
6.1118 |
3.3930 |
2.1566 |
4.8612 |
7.0337 |
7.5056 |
5.7880 |
4.5958 |
2.1082 |
1.0760 |
2.7089 |
4.0535 |
6.2680 |
7.1880 |
8.2671 |
8.4636 |
8.0902 |
7.5073 |
6.6972 |
4.7481 |
2.4337 |
| 2.4819 |
4.7481 |
6.7325 |
8.2240 |
9.1791 |
9.4962 |
9.1662 |
8.2240 |
| H29 |
5.8449 |
4.5942 |
3.3938 |
3.8709 |
5.2952 |
6.1342 |
7.0337 |
4.8612 |
2.1566 |
3.3930 |
6.1118 |
7.5056 |
7.1880 |
6.2680 |
4.0535 |
2.7089 |
1.0760 |
2.1082 |
4.5958 |
5.7880 |
7.5073 |
8.0902 |
8.4636 |
8.2671 |
8.2240 |
6.7325 |
4.7481 |
2.4819 |
| 2.4337 |
4.7481 |
6.6972 |
8.2240 |
9.1662 |
9.4962 |
9.1791 |
| H30 |
6.1342 |
5.2952 |
3.8709 |
3.3938 |
4.5942 |
5.8449 |
7.5056 |
6.1118 |
3.3930 |
2.1566 |
4.8612 |
7.0337 |
8.0902 |
7.5073 |
5.7880 |
4.5958 |
2.1082 |
1.0760 |
2.7089 |
4.0535 |
6.2680 |
7.1880 |
8.2671 |
8.4636 |
9.1662 |
8.2240 |
6.6972 |
4.7481 |
2.4337 |
| 2.4819 |
4.7481 |
6.7325 |
8.2240 |
9.1791 |
9.4962 |
| H31 |
6.1342 |
5.8449 |
4.5942 |
3.3938 |
3.8709 |
5.2952 |
7.5056 |
7.0337 |
4.8612 |
2.1566 |
3.3930 |
6.1118 |
8.4636 |
8.2671 |
7.1880 |
6.2680 |
4.0535 |
2.7089 |
1.0760 |
2.1082 |
4.5958 |
5.7880 |
7.5073 |
8.0902 |
9.4962 |
9.1791 |
8.2240 |
6.7325 |
4.7481 |
2.4819 |
| 2.4337 |
4.7481 |
6.6972 |
8.2240 |
9.1662 |
| H32 |
5.8449 |
6.1342 |
5.2952 |
3.8709 |
3.3938 |
4.5942 |
7.0337 |
7.5056 |
6.1118 |
3.3930 |
2.1566 |
4.8612 |
8.2671 |
8.4636 |
8.0902 |
7.5073 |
5.7880 |
4.5958 |
2.1082 |
1.0760 |
2.7089 |
4.0535 |
6.2680 |
7.1880 |
9.1791 |
9.4962 |
9.1662 |
8.2240 |
6.6972 |
4.7481 |
2.4337 |
| 2.4819 |
4.7481 |
6.7325 |
8.2240 |
| H33 |
5.2952 |
6.1342 |
5.8449 |
4.5942 |
3.3938 |
3.8709 |
6.1118 |
7.5056 |
7.0337 |
4.8612 |
2.1566 |
3.3930 |
7.5073 |
8.0902 |
8.4636 |
8.2671 |
7.1880 |
6.2680 |
4.0535 |
2.7089 |
1.0760 |
2.1082 |
4.5958 |
5.7880 |
8.2240 |
9.1662 |
9.4962 |
9.1791 |
8.2240 |
6.7325 |
4.7481 |
2.4819 |
| 2.4337 |
4.7481 |
6.6972 |
| H34 |
4.5942 |
5.8449 |
6.1342 |
5.2952 |
3.8709 |
3.3938 |
4.8612 |
7.0337 |
7.5056 |
6.1118 |
3.3930 |
2.1566 |
6.2680 |
7.1880 |
8.2671 |
8.4636 |
8.0902 |
7.5073 |
5.7880 |
4.5958 |
2.1082 |
1.0760 |
2.7089 |
4.0535 |
6.7325 |
8.2240 |
9.1791 |
9.4962 |
9.1662 |
8.2240 |
6.6972 |
4.7481 |
2.4337 |
| 2.4819 |
4.7481 |
| H35 |
3.8709 |
5.2952 |
6.1342 |
5.8449 |
4.5942 |
3.3938 |
3.3930 |
6.1118 |
7.5056 |
7.0337 |
4.8612 |
2.1566 |
4.5958 |
5.7880 |
7.5073 |
8.0902 |
8.4636 |
8.2671 |
7.1880 |
6.2680 |
4.0535 |
2.7089 |
1.0760 |
2.1082 |
4.7481 |
6.6972 |
8.2240 |
9.1662 |
9.4962 |
9.1791 |
8.2240 |
6.7325 |
4.7481 |
2.4819 |
| 2.4337 |
| H36 |
3.3938 |
4.5942 |
5.8449 |
6.1342 |
5.2952 |
3.8709 |
2.1566 |
4.8612 |
7.0337 |
7.5056 |
6.1118 |
3.3930 |
2.7089 |
4.0535 |
6.2680 |
7.1880 |
8.2671 |
8.4636 |
8.0902 |
7.5073 |
5.7880 |
4.5958 |
2.1082 |
1.0760 |
2.4819 |
4.7481 |
6.7325 |
8.2240 |
9.1791 |
9.4962 |
9.1662 |
8.2240 |
6.6972 |
4.7481 |
2.4337 |
|
Maximum atom distance is 9.4962Å
between atoms H26 and H32.
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 |
118.920 |
|
C1 |
C7 |
C24 |
118.920 |
|
C2 |
C1 |
C6 |
120.000 |
|
C2 |
C1 |
C7 |
120.000 |
|
C2 |
C3 |
C4 |
120.000 |
|
C2 |
C3 |
C9 |
120.000 |
|
C2 |
C8 |
C14 |
118.920 |
|
C2 |
C8 |
C15 |
118.920 |
|
C3 |
C2 |
C8 |
120.000 |
|
C3 |
C4 |
C5 |
120.000 |
|
C3 |
C4 |
C10 |
120.000 |
|
C3 |
C9 |
C16 |
118.920 |
|
C3 |
C9 |
C17 |
118.920 |
|
C4 |
C3 |
C9 |
120.000 |
|
C4 |
C5 |
C6 |
120.000 |
|
C4 |
C5 |
C11 |
120.000 |
|
C4 |
C10 |
C18 |
118.920 |
|
C4 |
C10 |
C19 |
118.920 |
|
C5 |
C4 |
C10 |
120.000 |
|
C5 |
C6 |
C12 |
120.000 |
|
C5 |
C11 |
C20 |
118.920 |
|
C5 |
C11 |
C21 |
118.920 |
|
C6 |
C1 |
C7 |
120.000 |
|
C6 |
C5 |
C11 |
120.000 |
|
C6 |
C12 |
C22 |
118.920 |
|
C6 |
C12 |
C23 |
118.920 |
|
C7 |
C13 |
C14 |
121.080 |
|
C7 |
C24 |
C23 |
121.080 |
|
C8 |
C14 |
C13 |
121.080 |
|
C8 |
C15 |
C16 |
121.080 |
|
C9 |
C16 |
C15 |
121.080 |
|
C9 |
C17 |
C18 |
121.080 |
|
C10 |
C18 |
C17 |
121.080 |
|
C10 |
C19 |
C20 |
121.080 |
|
C11 |
C20 |
C19 |
121.080 |
|
C11 |
C21 |
C22 |
121.080 |
|
C12 |
C22 |
C21 |
121.080 |
|
C12 |
C23 |
C24 |
121.080 |
|
C13 |
C7 |
C24 |
122.161 |
|
C14 |
C8 |
C15 |
122.161 |
|
C16 |
C9 |
C17 |
122.161 |
|
C18 |
C10 |
C19 |
122.161 |
|
C20 |
C11 |
C21 |
122.161 |
|
C22 |
C12 |
C23 |
122.161 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C7 |
C13 |
H25 |
118.699 |
|
C7 |
C24 |
H36 |
118.699 |
|
C8 |
C14 |
H26 |
118.699 |
|
C8 |
C15 |
H27 |
118.699 |
|
C9 |
C16 |
H28 |
118.699 |
|
C9 |
C17 |
H29 |
118.699 |
|
C10 |
C18 |
H30 |
118.699 |
|
C10 |
C19 |
H31 |
118.699 |
|
C11 |
C20 |
H32 |
118.699 |
|
C11 |
C21 |
H33 |
118.699 |
|
C12 |
C22 |
H34 |
118.699 |
|
C12 |
C23 |
H35 |
118.699 |
|
C13 |
C14 |
H26 |
120.221 |
|
C14 |
C13 |
H25 |
120.221 |
|
C15 |
C16 |
H28 |
120.221 |
|
C16 |
C15 |
H27 |
120.221 |
|
C17 |
C18 |
H30 |
120.221 |
|
C18 |
C17 |
H29 |
120.221 |
|
C19 |
C20 |
H32 |
120.221 |
|
C20 |
C19 |
H31 |
120.221 |
|
C21 |
C22 |
H34 |
120.221 |
|
C22 |
C21 |
H33 |
120.221 |
|
C23 |
C24 |
H36 |
120.221 |
|
C24 |
C23 |
H35 |
120.221 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.