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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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Geometry for C7H7 (cycloheptatrienyl radical)
2A2 C2V
1910171554
InChI=1S/C7H7/c1-2-4-6-7-5-3-1/h1-7H INChIKey=WIQYRPSOJMHAHR-UHFFFAOYSA-N
CISD/6-31G
Point group is C2v
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| C1 |
0.0000 |
0.0000 |
1.6233 |
| C2 |
0.0000 |
1.2647 |
1.0282 |
| C3 |
0.0000 |
-1.2647 |
1.0282 |
| C4 |
0.0000 |
1.5737 |
-0.3903 |
| C5 |
0.0000 |
-1.5737 |
-0.3903 |
| C6 |
0.0000 |
0.7331 |
-1.4492 |
| C7 |
0.0000 |
-0.7331 |
-1.4492 |
| H8 |
0.0000 |
0.0000 |
2.7108 |
| H9 |
0.0000 |
2.1194 |
1.6962 |
| H10 |
0.0000 |
-2.1194 |
1.6962 |
| H11 |
0.0000 |
2.6366 |
-0.6181 |
| H12 |
0.0000 |
-2.6366 |
-0.6181 |
| H13 |
0.0000 |
1.1871 |
-2.4356 |
| H14 |
0.0000 |
-1.1871 |
-2.4356 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3977 |
1.3977 |
2.5556 |
2.5556 |
3.1587 |
3.1587 |
1.0875 |
2.1206 |
2.1206 |
3.4606 |
3.4606 |
4.2289 |
4.2289 |
| C2 |
1.3977 |
| 2.5293 |
1.4518 |
3.1731 |
2.5338 |
3.1826 |
2.1048 |
1.0848 |
3.4493 |
2.1430 |
4.2344 |
3.4647 |
4.2437 |
| C3 |
1.3977 |
2.5293 |
| 3.1731 |
1.4518 |
3.1826 |
2.5338 |
2.1048 |
3.4493 |
1.0848 |
4.2344 |
2.1430 |
4.2437 |
3.4647 |
| C4 |
2.5556 |
1.4518 |
3.1731 |
| 3.1475 |
1.3520 |
2.5383 |
3.4775 |
2.1566 |
4.2418 |
1.0870 |
4.2165 |
2.0815 |
3.4359 |
| C5 |
2.5556 |
3.1731 |
1.4518 |
3.1475 |
| 2.5383 |
1.3520 |
3.4775 |
4.2418 |
2.1566 |
4.2165 |
1.0870 |
3.4359 |
2.0815 |
| C6 |
3.1587 |
2.5338 |
3.1826 |
1.3520 |
2.5383 |
|
1.4662 |
4.2241 |
3.4373 |
4.2462 |
2.0770 |
3.4707 |
1.0858 |
2.1587 |
| C7 |
3.1587 |
3.1826 |
2.5338 |
2.5383 |
1.3520 |
1.4662 |
| 4.2241 |
4.2462 |
3.4373 |
3.4707 |
2.0770 |
2.1587 |
1.0858 |
| H8 |
1.0875 |
2.1048 |
2.1048 |
3.4775 |
3.4775 |
4.2241 |
4.2241 |
| 2.3497 |
2.3497 |
4.2465 |
4.2465 |
5.2815 |
5.2815 |
| H9 |
2.1206 |
1.0848 |
3.4493 |
2.1566 |
4.2418 |
3.4373 |
4.2462 |
2.3497 |
| 4.2388 |
2.3714 |
5.2892 |
4.2357 |
5.2919 |
| H10 |
2.1206 |
3.4493 |
1.0848 |
4.2418 |
2.1566 |
4.2462 |
3.4373 |
2.3497 |
4.2388 |
| 5.2892 |
2.3714 |
5.2919 |
4.2357 |
| H11 |
3.4606 |
2.1430 |
4.2344 |
1.0870 |
4.2165 |
2.0770 |
3.4707 |
4.2465 |
2.3714 |
5.2892 |
| 5.2733 |
2.3248 |
4.2337 |
| H12 |
3.4606 |
4.2344 |
2.1430 |
4.2165 |
1.0870 |
3.4707 |
2.0770 |
4.2465 |
5.2892 |
2.3714 |
5.2733 |
| 4.2337 |
2.3248 |
| H13 |
4.2289 |
3.4647 |
4.2437 |
2.0815 |
3.4359 |
1.0858 |
2.1587 |
5.2815 |
4.2357 |
5.2919 |
2.3248 |
4.2337 |
| 2.3742 |
| H14 |
4.2289 |
4.2437 |
3.4647 |
3.4359 |
2.0815 |
2.1587 |
1.0858 |
5.2815 |
5.2919 |
4.2357 |
4.2337 |
2.3248 |
2.3742 |
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Maximum atom distance is 5.2919Å
between atoms H9 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.