|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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
B2PLYP/6-31G*
Point group is D6h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.4266 |
0.0000 |
|
1.4266 |
0.0000 |
0.0000 |
| C2 |
1.2354 |
0.7133 |
0.0000 |
|
0.7133 |
1.2354 |
0.0000 |
| C3 |
1.2354 |
-0.7133 |
0.0000 |
|
-0.7133 |
1.2354 |
0.0000 |
| C4 |
0.0000 |
-1.4266 |
0.0000 |
|
-1.4266 |
0.0000 |
0.0000 |
| C5 |
-1.2354 |
-0.7133 |
0.0000 |
|
-0.7133 |
-1.2354 |
0.0000 |
| C6 |
-1.2354 |
0.7133 |
0.0000 |
|
0.7133 |
-1.2354 |
0.0000 |
| C7 |
0.0000 |
2.8473 |
0.0000 |
|
2.8473 |
0.0000 |
0.0000 |
| C8 |
2.4659 |
1.4237 |
0.0000 |
|
1.4237 |
2.4659 |
0.0000 |
| C9 |
2.4659 |
-1.4237 |
0.0000 |
|
-1.4237 |
2.4659 |
0.0000 |
| C10 |
0.0000 |
-2.8473 |
0.0000 |
|
-2.8473 |
0.0000 |
0.0000 |
| C11 |
-2.4659 |
-1.4237 |
0.0000 |
|
-1.4237 |
-2.4659 |
0.0000 |
| C12 |
-2.4659 |
1.4237 |
0.0000 |
|
1.4237 |
-2.4659 |
0.0000 |
| C13 |
1.2471 |
3.5331 |
0.0000 |
|
3.5331 |
1.2471 |
0.0000 |
| C14 |
2.4362 |
2.8465 |
0.0000 |
|
2.8465 |
2.4362 |
0.0000 |
| C15 |
3.6833 |
0.6866 |
0.0000 |
|
0.6866 |
3.6833 |
0.0000 |
| C16 |
3.6833 |
-0.6866 |
0.0000 |
|
-0.6866 |
3.6833 |
0.0000 |
| C17 |
2.4362 |
-2.8465 |
0.0000 |
|
-2.8465 |
2.4362 |
0.0000 |
| C18 |
1.2471 |
-3.5331 |
0.0000 |
|
-3.5331 |
1.2471 |
0.0000 |
| C19 |
-1.2471 |
-3.5331 |
0.0000 |
|
-3.5331 |
-1.2471 |
0.0000 |
| C20 |
-2.4362 |
-2.8465 |
0.0000 |
|
-2.8465 |
-2.4362 |
0.0000 |
| C21 |
-3.6833 |
-0.6866 |
0.0000 |
|
-0.6866 |
-3.6833 |
0.0000 |
| C22 |
-3.6833 |
0.6866 |
0.0000 |
|
0.6866 |
-3.6833 |
0.0000 |
| C23 |
-2.4362 |
2.8465 |
0.0000 |
|
2.8465 |
-2.4362 |
0.0000 |
| C24 |
-1.2471 |
3.5331 |
0.0000 |
|
3.5331 |
-1.2471 |
0.0000 |
| H25 |
1.2445 |
4.6198 |
0.0000 |
|
4.6198 |
1.2445 |
0.0000 |
| H26 |
3.3786 |
3.3877 |
0.0000 |
|
3.3877 |
3.3786 |
0.0000 |
| H27 |
4.6231 |
1.2321 |
0.0000 |
|
1.2321 |
4.6231 |
0.0000 |
| H28 |
4.6231 |
-1.2321 |
0.0000 |
|
-1.2321 |
4.6231 |
0.0000 |
| H29 |
3.3786 |
-3.3877 |
0.0000 |
|
-3.3877 |
3.3786 |
0.0000 |
| H30 |
1.2445 |
-4.6198 |
0.0000 |
|
-4.6198 |
1.2445 |
0.0000 |
| H31 |
-1.2445 |
-4.6198 |
0.0000 |
|
-4.6198 |
-1.2445 |
0.0000 |
| H32 |
-3.3786 |
-3.3877 |
0.0000 |
|
-3.3877 |
-3.3786 |
0.0000 |
| H33 |
-4.6231 |
-1.2321 |
0.0000 |
|
-1.2321 |
-4.6231 |
0.0000 |
| H34 |
-4.6231 |
1.2321 |
0.0000 |
|
1.2321 |
-4.6231 |
0.0000 |
| H35 |
-3.3786 |
3.3877 |
0.0000 |
|
3.3877 |
-3.3786 |
0.0000 |
| H36 |
-1.2445 |
4.6198 |
0.0000 |
|
4.6198 |
-1.2445 |
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 |
|
1.4266 |
2.4709 |
2.8531 |
2.4709 |
1.4266 |
1.4208 |
2.4659 |
3.7688 |
4.2739 |
3.7688 |
2.4659 |
2.4480 |
2.8199 |
3.7569 |
4.2464 |
4.9188 |
5.1140 |
5.1140 |
4.9188 |
4.2464 |
3.7569 |
2.8199 |
2.4480 |
3.4272 |
3.9065 |
4.6272 |
5.3331 |
5.8815 |
6.1731 |
6.1731 |
5.8815 |
5.3331 |
4.6272 |
3.9065 |
3.4272 |
| C2 |
1.4266 |
|
1.4266 |
2.4709 |
2.8531 |
2.4709 |
2.4659 |
1.4208 |
2.4659 |
3.7688 |
4.2739 |
3.7688 |
2.8199 |
2.4480 |
2.4480 |
2.8199 |
3.7569 |
4.2464 |
4.9188 |
5.1140 |
5.1140 |
4.9188 |
4.2464 |
3.7569 |
3.9065 |
3.4272 |
3.4272 |
3.9065 |
4.6272 |
5.3331 |
5.8815 |
6.1731 |
6.1731 |
5.8815 |
5.3331 |
4.6272 |
| C3 |
2.4709 |
1.4266 |
|
1.4266 |
2.4709 |
2.8531 |
3.7688 |
2.4659 |
1.4208 |
2.4659 |
3.7688 |
4.2739 |
4.2464 |
3.7569 |
2.8199 |
2.4480 |
2.4480 |
2.8199 |
3.7569 |
4.2464 |
4.9188 |
5.1140 |
5.1140 |
4.9188 |
5.3331 |
4.6272 |
3.9065 |
3.4272 |
3.4272 |
3.9065 |
4.6272 |
5.3331 |
5.8815 |
6.1731 |
6.1731 |
5.8815 |
| C4 |
2.8531 |
2.4709 |
1.4266 |
|
1.4266 |
2.4709 |
4.2739 |
3.7688 |
2.4659 |
1.4208 |
2.4659 |
3.7688 |
5.1140 |
4.9188 |
4.2464 |
3.7569 |
2.8199 |
2.4480 |
2.4480 |
2.8199 |
3.7569 |
4.2464 |
4.9188 |
5.1140 |
6.1731 |
5.8815 |
5.3331 |
4.6272 |
3.9065 |
3.4272 |
3.4272 |
3.9065 |
4.6272 |
5.3331 |
5.8815 |
6.1731 |
| C5 |
2.4709 |
2.8531 |
2.4709 |
1.4266 |
|
1.4266 |
3.7688 |
4.2739 |
3.7688 |
2.4659 |
1.4208 |
2.4659 |
4.9188 |
5.1140 |
5.1140 |
4.9188 |
4.2464 |
3.7569 |
2.8199 |
2.4480 |
2.4480 |
2.8199 |
3.7569 |
4.2464 |
5.8815 |
6.1731 |
6.1731 |
5.8815 |
5.3331 |
4.6272 |
3.9065 |
3.4272 |
3.4272 |
3.9065 |
4.6272 |
5.3331 |
| C6 |
1.4266 |
2.4709 |
2.8531 |
2.4709 |
1.4266 |
| 2.4659 |
3.7688 |
4.2739 |
3.7688 |
2.4659 |
1.4208 |
3.7569 |
4.2464 |
4.9188 |
5.1140 |
5.1140 |
4.9188 |
4.2464 |
3.7569 |
2.8199 |
2.4480 |
2.4480 |
2.8199 |
4.6272 |
5.3331 |
5.8815 |
6.1731 |
6.1731 |
5.8815 |
5.3331 |
4.6272 |
3.9065 |
3.4272 |
3.4272 |
3.9065 |
| C7 |
1.4208 |
2.4659 |
3.7688 |
4.2739 |
3.7688 |
2.4659 |
| 2.8473 |
4.9317 |
5.6946 |
4.9317 |
2.8473 |
1.4232 |
2.4362 |
4.2703 |
5.1044 |
6.1932 |
6.5012 |
6.5012 |
6.1932 |
5.1044 |
4.2703 |
2.4362 |
1.4232 |
2.1657 |
3.4215 |
4.8971 |
6.1656 |
7.0915 |
7.5701 |
7.5701 |
7.0915 |
6.1656 |
4.8971 |
3.4215 |
2.1657 |
| C8 |
2.4659 |
1.4208 |
2.4659 |
3.7688 |
4.2739 |
3.7688 |
2.8473 |
| 2.8473 |
4.9317 |
5.6946 |
4.9317 |
2.4362 |
1.4232 |
1.4232 |
2.4362 |
4.2703 |
5.1044 |
6.1932 |
6.5012 |
6.5012 |
6.1932 |
5.1044 |
4.2703 |
3.4215 |
2.1657 |
2.1657 |
3.4215 |
4.8971 |
6.1656 |
7.0915 |
7.5701 |
7.5701 |
7.0915 |
6.1656 |
4.8971 |
| C9 |
3.7688 |
2.4659 |
1.4208 |
2.4659 |
3.7688 |
4.2739 |
4.9317 |
2.8473 |
| 2.8473 |
4.9317 |
5.6946 |
5.1044 |
4.2703 |
2.4362 |
1.4232 |
1.4232 |
2.4362 |
4.2703 |
5.1044 |
6.1932 |
6.5012 |
6.5012 |
6.1932 |
6.1656 |
4.8971 |
3.4215 |
2.1657 |
2.1657 |
3.4215 |
4.8971 |
6.1656 |
7.0915 |
7.5701 |
7.5701 |
7.0915 |
| C10 |
4.2739 |
3.7688 |
2.4659 |
1.4208 |
2.4659 |
3.7688 |
5.6946 |
4.9317 |
2.8473 |
| 2.8473 |
4.9317 |
6.5012 |
6.1932 |
5.1044 |
4.2703 |
2.4362 |
1.4232 |
1.4232 |
2.4362 |
4.2703 |
5.1044 |
6.1932 |
6.5012 |
7.5701 |
7.0915 |
6.1656 |
4.8971 |
3.4215 |
2.1657 |
2.1657 |
3.4215 |
4.8971 |
6.1656 |
7.0915 |
7.5701 |
| C11 |
3.7688 |
4.2739 |
3.7688 |
2.4659 |
1.4208 |
2.4659 |
4.9317 |
5.6946 |
4.9317 |
2.8473 |
| 2.8473 |
6.1932 |
6.5012 |
6.5012 |
6.1932 |
5.1044 |
4.2703 |
2.4362 |
1.4232 |
1.4232 |
2.4362 |
4.2703 |
5.1044 |
7.0915 |
7.5701 |
7.5701 |
7.0915 |
6.1656 |
4.8971 |
3.4215 |
2.1657 |
2.1657 |
3.4215 |
4.8971 |
6.1656 |
| C12 |
2.4659 |
3.7688 |
4.2739 |
3.7688 |
2.4659 |
1.4208 |
2.8473 |
4.9317 |
5.6946 |
4.9317 |
2.8473 |
| 4.2703 |
5.1044 |
6.1932 |
6.5012 |
6.5012 |
6.1932 |
5.1044 |
4.2703 |
2.4362 |
1.4232 |
1.4232 |
2.4362 |
4.8971 |
6.1656 |
7.0915 |
7.5701 |
7.5701 |
7.0915 |
6.1656 |
4.8971 |
3.4215 |
2.1657 |
2.1657 |
3.4215 |
| C13 |
2.4480 |
2.8199 |
4.2464 |
5.1140 |
4.9188 |
3.7569 |
1.4232 |
2.4362 |
5.1044 |
6.5012 |
6.1932 |
4.2703 |
|
1.3732 |
3.7467 |
4.8725 |
6.4895 |
7.0662 |
7.4935 |
7.3666 |
6.4895 |
5.6931 |
3.7467 |
2.4941 |
1.0867 |
2.1365 |
4.0856 |
5.8399 |
7.2416 |
8.1529 |
8.5251 |
8.3243 |
7.5608 |
6.3050 |
4.6279 |
2.7182 |
| C14 |
2.8199 |
2.4480 |
3.7569 |
4.9188 |
5.1140 |
4.2464 |
2.4362 |
1.4232 |
4.2703 |
6.1932 |
6.5012 |
5.1044 |
1.3732 |
| 2.4941 |
3.7467 |
5.6931 |
6.4895 |
7.3666 |
7.4935 |
7.0662 |
6.4895 |
4.8725 |
3.7467 |
2.1365 |
1.0867 |
2.7182 |
4.6279 |
6.3050 |
7.5608 |
8.3243 |
8.5251 |
8.1529 |
7.2416 |
5.8400 |
4.0856 |
| C15 |
3.7569 |
2.4480 |
2.8199 |
4.2464 |
5.1140 |
4.9188 |
4.2703 |
1.4232 |
2.4362 |
5.1044 |
6.5012 |
6.1932 |
3.7467 |
2.4941 |
|
1.3732 |
3.7467 |
4.8725 |
6.4895 |
7.0662 |
7.4935 |
7.3666 |
6.4895 |
5.6931 |
4.6279 |
2.7182 |
1.0867 |
2.1365 |
4.0856 |
5.8399 |
7.2416 |
8.1529 |
8.5251 |
8.3243 |
7.5608 |
6.3050 |
| C16 |
4.2464 |
2.8199 |
2.4480 |
3.7569 |
4.9188 |
5.1140 |
5.1044 |
2.4362 |
1.4232 |
4.2703 |
6.1932 |
6.5012 |
4.8725 |
3.7467 |
1.3732 |
| 2.4941 |
3.7467 |
5.6931 |
6.4895 |
7.3666 |
7.4935 |
7.0662 |
6.4895 |
5.8399 |
4.0856 |
2.1365 |
1.0867 |
2.7182 |
4.6279 |
6.3050 |
7.5608 |
8.3243 |
8.5251 |
8.1529 |
7.2416 |
| C17 |
4.9188 |
3.7569 |
2.4480 |
2.8199 |
4.2464 |
5.1140 |
6.1932 |
4.2703 |
1.4232 |
2.4362 |
5.1044 |
6.5012 |
6.4895 |
5.6931 |
3.7467 |
2.4941 |
|
1.3732 |
3.7467 |
4.8725 |
6.4895 |
7.0662 |
7.4935 |
7.3666 |
7.5608 |
6.3050 |
4.6279 |
2.7182 |
1.0867 |
2.1365 |
4.0856 |
5.8400 |
7.2416 |
8.1529 |
8.5251 |
8.3243 |
| C18 |
5.1140 |
4.2464 |
2.8199 |
2.4480 |
3.7569 |
4.9188 |
6.5012 |
5.1044 |
2.4362 |
1.4232 |
4.2703 |
6.1932 |
7.0662 |
6.4895 |
4.8725 |
3.7467 |
1.3732 |
| 2.4941 |
3.7467 |
5.6931 |
6.4895 |
7.3666 |
7.4935 |
8.1529 |
7.2416 |
5.8399 |
4.0856 |
2.1365 |
1.0867 |
2.7182 |
4.6279 |
6.3050 |
7.5608 |
8.3243 |
8.5251 |
| C19 |
5.1140 |
4.9188 |
3.7569 |
2.4480 |
2.8199 |
4.2464 |
6.5012 |
6.1932 |
4.2703 |
1.4232 |
2.4362 |
5.1044 |
7.4935 |
7.3666 |
6.4895 |
5.6931 |
3.7467 |
2.4941 |
|
1.3732 |
3.7467 |
4.8725 |
6.4895 |
7.0662 |
8.5251 |
8.3243 |
7.5608 |
6.3050 |
4.6279 |
2.7182 |
1.0867 |
2.1365 |
4.0856 |
5.8399 |
7.2416 |
8.1529 |
| C20 |
4.9188 |
5.1140 |
4.2464 |
2.8199 |
2.4480 |
3.7569 |
6.1932 |
6.5012 |
5.1044 |
2.4362 |
1.4232 |
4.2703 |
7.3666 |
7.4935 |
7.0662 |
6.4895 |
4.8725 |
3.7467 |
1.3732 |
| 2.4941 |
3.7467 |
5.6931 |
6.4895 |
8.3243 |
8.5251 |
8.1529 |
7.2416 |
5.8400 |
4.0856 |
2.1365 |
1.0867 |
2.7182 |
4.6279 |
6.3050 |
7.5608 |
| C21 |
4.2464 |
5.1140 |
4.9188 |
3.7569 |
2.4480 |
2.8199 |
5.1044 |
6.5012 |
6.1932 |
4.2703 |
1.4232 |
2.4362 |
6.4895 |
7.0662 |
7.4935 |
7.3666 |
6.4895 |
5.6931 |
3.7467 |
2.4941 |
|
1.3732 |
3.7467 |
4.8725 |
7.2416 |
8.1529 |
8.5251 |
8.3243 |
7.5608 |
6.3050 |
4.6279 |
2.7182 |
1.0867 |
2.1365 |
4.0856 |
5.8399 |
| C22 |
3.7569 |
4.9188 |
5.1140 |
4.2464 |
2.8199 |
2.4480 |
4.2703 |
6.1932 |
6.5012 |
5.1044 |
2.4362 |
1.4232 |
5.6931 |
6.4895 |
7.3666 |
7.4935 |
7.0662 |
6.4895 |
4.8725 |
3.7467 |
1.3732 |
| 2.4941 |
3.7467 |
6.3050 |
7.5608 |
8.3243 |
8.5251 |
8.1529 |
7.2416 |
5.8399 |
4.0856 |
2.1365 |
1.0867 |
2.7182 |
4.6279 |
| C23 |
2.8199 |
4.2464 |
5.1140 |
4.9188 |
3.7569 |
2.4480 |
2.4362 |
5.1044 |
6.5012 |
6.1932 |
4.2703 |
1.4232 |
3.7467 |
4.8725 |
6.4895 |
7.0662 |
7.4935 |
7.3666 |
6.4895 |
5.6931 |
3.7467 |
2.4941 |
|
1.3732 |
4.0856 |
5.8400 |
7.2416 |
8.1529 |
8.5251 |
8.3243 |
7.5608 |
6.3050 |
4.6279 |
2.7182 |
1.0867 |
2.1365 |
| C24 |
2.4480 |
3.7569 |
4.9188 |
5.1140 |
4.2464 |
2.8199 |
1.4232 |
4.2703 |
6.1932 |
6.5012 |
5.1044 |
2.4362 |
2.4941 |
3.7467 |
5.6931 |
6.4895 |
7.3666 |
7.4935 |
7.0662 |
6.4895 |
4.8725 |
3.7467 |
1.3732 |
| 2.7182 |
4.6279 |
6.3050 |
7.5608 |
8.3243 |
8.5251 |
8.1529 |
7.2416 |
5.8399 |
4.0856 |
2.1365 |
1.0867 |
| H25 |
3.4272 |
3.9065 |
5.3331 |
6.1731 |
5.8815 |
4.6272 |
2.1657 |
3.4215 |
6.1656 |
7.5701 |
7.0915 |
4.8971 |
1.0867 |
2.1365 |
4.6279 |
5.8399 |
7.5608 |
8.1529 |
8.5251 |
8.3243 |
7.2416 |
6.3050 |
4.0856 |
2.7182 |
| 2.4642 |
4.7845 |
6.7572 |
8.2869 |
9.2396 |
9.5689 |
9.2462 |
8.2869 |
6.7754 |
4.7845 |
2.4890 |
| H26 |
3.9065 |
3.4272 |
4.6272 |
5.8815 |
6.1731 |
5.3331 |
3.4215 |
2.1657 |
4.8971 |
7.0915 |
7.5701 |
6.1656 |
2.1365 |
1.0867 |
2.7182 |
4.0856 |
6.3050 |
7.2416 |
8.3243 |
8.5251 |
8.1529 |
7.5608 |
5.8400 |
4.6279 |
2.4642 |
| 2.4890 |
4.7845 |
6.7754 |
8.2869 |
9.2462 |
9.5689 |
9.2396 |
8.2869 |
6.7572 |
4.7845 |
| H27 |
4.6272 |
3.4272 |
3.9065 |
5.3331 |
6.1731 |
5.8815 |
4.8971 |
2.1657 |
3.4215 |
6.1656 |
7.5701 |
7.0915 |
4.0856 |
2.7182 |
1.0867 |
2.1365 |
4.6279 |
5.8399 |
7.5608 |
8.1529 |
8.5251 |
8.3243 |
7.2416 |
6.3050 |
4.7845 |
2.4890 |
| 2.4642 |
4.7845 |
6.7572 |
8.2869 |
9.2396 |
9.5689 |
9.2462 |
8.2869 |
6.7754 |
| H28 |
5.3331 |
3.9065 |
3.4272 |
4.6272 |
5.8815 |
6.1731 |
6.1656 |
3.4215 |
2.1657 |
4.8971 |
7.0915 |
7.5701 |
5.8399 |
4.6279 |
2.1365 |
1.0867 |
2.7182 |
4.0856 |
6.3050 |
7.2416 |
8.3243 |
8.5251 |
8.1529 |
7.5608 |
6.7572 |
4.7845 |
2.4642 |
| 2.4890 |
4.7845 |
6.7754 |
8.2869 |
9.2462 |
9.5689 |
9.2396 |
8.2869 |
| H29 |
5.8815 |
4.6272 |
3.4272 |
3.9065 |
5.3331 |
6.1731 |
7.0915 |
4.8971 |
2.1657 |
3.4215 |
6.1656 |
7.5701 |
7.2416 |
6.3050 |
4.0856 |
2.7182 |
1.0867 |
2.1365 |
4.6279 |
5.8400 |
7.5608 |
8.1529 |
8.5251 |
8.3243 |
8.2869 |
6.7754 |
4.7845 |
2.4890 |
| 2.4642 |
4.7845 |
6.7572 |
8.2869 |
9.2396 |
9.5689 |
9.2462 |
| H30 |
6.1731 |
5.3331 |
3.9065 |
3.4272 |
4.6272 |
5.8815 |
7.5701 |
6.1656 |
3.4215 |
2.1657 |
4.8971 |
7.0915 |
8.1529 |
7.5608 |
5.8399 |
4.6279 |
2.1365 |
1.0867 |
2.7182 |
4.0856 |
6.3050 |
7.2416 |
8.3243 |
8.5251 |
9.2396 |
8.2869 |
6.7572 |
4.7845 |
2.4642 |
| 2.4890 |
4.7845 |
6.7754 |
8.2869 |
9.2462 |
9.5689 |
| H31 |
6.1731 |
5.8815 |
4.6272 |
3.4272 |
3.9065 |
5.3331 |
7.5701 |
7.0915 |
4.8971 |
2.1657 |
3.4215 |
6.1656 |
8.5251 |
8.3243 |
7.2416 |
6.3050 |
4.0856 |
2.7182 |
1.0867 |
2.1365 |
4.6279 |
5.8399 |
7.5608 |
8.1529 |
9.5689 |
9.2462 |
8.2869 |
6.7754 |
4.7845 |
2.4890 |
| 2.4642 |
4.7845 |
6.7572 |
8.2869 |
9.2396 |
| H32 |
5.8815 |
6.1731 |
5.3331 |
3.9065 |
3.4272 |
4.6272 |
7.0915 |
7.5701 |
6.1656 |
3.4215 |
2.1657 |
4.8971 |
8.3243 |
8.5251 |
8.1529 |
7.5608 |
5.8400 |
4.6279 |
2.1365 |
1.0867 |
2.7182 |
4.0856 |
6.3050 |
7.2416 |
9.2462 |
9.5689 |
9.2396 |
8.2869 |
6.7572 |
4.7845 |
2.4642 |
| 2.4890 |
4.7845 |
6.7754 |
8.2869 |
| H33 |
5.3331 |
6.1731 |
5.8815 |
4.6272 |
3.4272 |
3.9065 |
6.1656 |
7.5701 |
7.0915 |
4.8971 |
2.1657 |
3.4215 |
7.5608 |
8.1529 |
8.5251 |
8.3243 |
7.2416 |
6.3050 |
4.0856 |
2.7182 |
1.0867 |
2.1365 |
4.6279 |
5.8399 |
8.2869 |
9.2396 |
9.5689 |
9.2462 |
8.2869 |
6.7754 |
4.7845 |
2.4890 |
| 2.4642 |
4.7845 |
6.7572 |
| H34 |
4.6272 |
5.8815 |
6.1731 |
5.3331 |
3.9065 |
3.4272 |
4.8971 |
7.0915 |
7.5701 |
6.1656 |
3.4215 |
2.1657 |
6.3050 |
7.2416 |
8.3243 |
8.5251 |
8.1529 |
7.5608 |
5.8399 |
4.6279 |
2.1365 |
1.0867 |
2.7182 |
4.0856 |
6.7754 |
8.2869 |
9.2462 |
9.5689 |
9.2396 |
8.2869 |
6.7572 |
4.7845 |
2.4642 |
| 2.4890 |
4.7845 |
| H35 |
3.9065 |
5.3331 |
6.1731 |
5.8815 |
4.6272 |
3.4272 |
3.4215 |
6.1656 |
7.5701 |
7.0915 |
4.8971 |
2.1657 |
4.6279 |
5.8400 |
7.5608 |
8.1529 |
8.5251 |
8.3243 |
7.2416 |
6.3050 |
4.0856 |
2.7182 |
1.0867 |
2.1365 |
4.7845 |
6.7572 |
8.2869 |
9.2396 |
9.5689 |
9.2462 |
8.2869 |
6.7754 |
4.7845 |
2.4890 |
| 2.4642 |
| H36 |
3.4272 |
4.6272 |
5.8815 |
6.1731 |
5.3331 |
3.9065 |
2.1657 |
4.8971 |
7.0915 |
7.5701 |
6.1656 |
3.4215 |
2.7182 |
4.0856 |
6.3050 |
7.2416 |
8.3243 |
8.5251 |
8.1529 |
7.5608 |
5.8399 |
4.6279 |
2.1365 |
1.0867 |
2.4890 |
4.7845 |
6.7754 |
8.2869 |
9.2462 |
9.5689 |
9.2396 |
8.2869 |
6.7572 |
4.7845 |
2.4642 |
|
Maximum atom distance is 9.5689Å
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 |
118.808 |
|
C1 |
C7 |
C24 |
118.808 |
|
C2 |
C1 |
C6 |
120.000 |
|
C2 |
C1 |
C7 |
120.000 |
|
C2 |
C3 |
C4 |
120.000 |
|
C2 |
C3 |
C9 |
120.000 |
|
C2 |
C8 |
C14 |
118.808 |
|
C2 |
C8 |
C15 |
118.808 |
|
C3 |
C2 |
C8 |
120.000 |
|
C3 |
C4 |
C5 |
120.000 |
|
C3 |
C4 |
C10 |
120.000 |
|
C3 |
C9 |
C16 |
118.808 |
|
C3 |
C9 |
C17 |
118.808 |
|
C4 |
C3 |
C9 |
120.000 |
|
C4 |
C5 |
C6 |
120.000 |
|
C4 |
C5 |
C11 |
120.000 |
|
C4 |
C10 |
C18 |
118.808 |
|
C4 |
C10 |
C19 |
118.808 |
|
C5 |
C4 |
C10 |
120.000 |
|
C5 |
C6 |
C12 |
120.000 |
|
C5 |
C11 |
C20 |
118.808 |
|
C5 |
C11 |
C21 |
118.808 |
|
C6 |
C1 |
C7 |
120.000 |
|
C6 |
C5 |
C11 |
120.000 |
|
C6 |
C12 |
C22 |
118.808 |
|
C6 |
C12 |
C23 |
118.808 |
|
C7 |
C13 |
C14 |
121.192 |
|
C7 |
C24 |
C23 |
121.192 |
|
C8 |
C14 |
C13 |
121.192 |
|
C8 |
C15 |
C16 |
121.192 |
|
C9 |
C16 |
C15 |
121.192 |
|
C9 |
C17 |
C18 |
121.192 |
|
C10 |
C18 |
C17 |
121.192 |
|
C10 |
C19 |
C20 |
121.192 |
|
C11 |
C20 |
C19 |
121.192 |
|
C11 |
C21 |
C22 |
121.192 |
|
C12 |
C22 |
C21 |
121.192 |
|
C12 |
C23 |
C24 |
121.192 |
|
C13 |
C7 |
C24 |
122.384 |
|
C14 |
C8 |
C15 |
122.384 |
|
C16 |
C9 |
C17 |
122.384 |
|
C18 |
C10 |
C19 |
122.384 |
|
C20 |
C11 |
C21 |
122.384 |
|
C22 |
C12 |
C23 |
122.384 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C7 |
C13 |
H25 |
118.674 |
|
C7 |
C24 |
H36 |
118.674 |
|
C8 |
C14 |
H26 |
118.674 |
|
C8 |
C15 |
H27 |
118.674 |
|
C9 |
C16 |
H28 |
118.674 |
|
C9 |
C17 |
H29 |
118.674 |
|
C10 |
C18 |
H30 |
118.674 |
|
C10 |
C19 |
H31 |
118.674 |
|
C11 |
C20 |
H32 |
118.674 |
|
C11 |
C21 |
H33 |
118.674 |
|
C12 |
C22 |
H34 |
118.674 |
|
C12 |
C23 |
H35 |
118.674 |
|
C13 |
C14 |
H26 |
120.133 |
|
C14 |
C13 |
H25 |
120.133 |
|
C15 |
C16 |
H28 |
120.133 |
|
C16 |
C15 |
H27 |
120.133 |
|
C17 |
C18 |
H30 |
120.133 |
|
C18 |
C17 |
H29 |
120.133 |
|
C19 |
C20 |
H32 |
120.133 |
|
C20 |
C19 |
H31 |
120.133 |
|
C21 |
C22 |
H34 |
120.133 |
|
C22 |
C21 |
H33 |
120.133 |
|
C23 |
C24 |
H36 |
120.133 |
|
C24 |
C23 |
H35 |
120.133 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.