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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
M06-2X/6-311G**
Point group is C2v
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| C1 |
0.0000 |
0.0000 |
1.6069 |
| C2 |
0.0000 |
1.2587 |
1.0208 |
| C3 |
0.0000 |
-1.2587 |
1.0208 |
| C4 |
0.0000 |
1.5655 |
-0.3791 |
| C5 |
0.0000 |
-1.5655 |
-0.3791 |
| C6 |
0.0000 |
0.7263 |
-1.4451 |
| C7 |
0.0000 |
-0.7263 |
-1.4451 |
| H8 |
0.0000 |
0.0000 |
2.6942 |
| H9 |
0.0000 |
2.1085 |
1.6923 |
| H10 |
0.0000 |
-2.1085 |
1.6923 |
| H11 |
0.0000 |
2.6267 |
-0.6131 |
| H12 |
0.0000 |
-2.6267 |
-0.6131 |
| H13 |
0.0000 |
1.1878 |
-2.4268 |
| H14 |
0.0000 |
-1.1878 |
-2.4268 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3885 |
1.3885 |
2.5288 |
2.5288 |
3.1372 |
3.1372 |
1.0872 |
2.1103 |
2.1103 |
3.4392 |
3.4392 |
4.2050 |
4.2050 |
| C2 |
1.3885 |
| 2.5174 |
1.4330 |
3.1521 |
2.5227 |
3.1655 |
2.0940 |
1.0831 |
3.4336 |
2.1309 |
4.2149 |
3.4483 |
4.2274 |
| C3 |
1.3885 |
2.5174 |
| 3.1521 |
1.4330 |
3.1655 |
2.5227 |
2.0940 |
3.4336 |
1.0831 |
4.2149 |
2.1309 |
4.2274 |
3.4483 |
| C4 |
2.5288 |
1.4330 |
3.1521 |
| 3.1311 |
1.3568 |
2.5276 |
3.4490 |
2.1413 |
4.2177 |
1.0866 |
4.1987 |
2.0823 |
3.4313 |
| C5 |
2.5288 |
3.1521 |
1.4330 |
3.1311 |
| 2.5276 |
1.3568 |
3.4490 |
4.2177 |
2.1413 |
4.1987 |
1.0866 |
3.4313 |
2.0823 |
| C6 |
3.1372 |
2.5227 |
3.1655 |
1.3568 |
2.5276 |
|
1.4525 |
4.2025 |
3.4284 |
4.2284 |
2.0745 |
3.4546 |
1.0848 |
2.1511 |
| C7 |
3.1372 |
3.1655 |
2.5227 |
2.5276 |
1.3568 |
1.4525 |
| 4.2025 |
4.2284 |
3.4284 |
3.4546 |
2.0745 |
2.1511 |
1.0848 |
| H8 |
1.0872 |
2.0940 |
2.0940 |
3.4490 |
3.4490 |
4.2025 |
4.2025 |
| 2.3345 |
2.3345 |
4.2234 |
4.2234 |
5.2569 |
5.2569 |
| H9 |
2.1103 |
1.0831 |
3.4336 |
2.1413 |
4.2177 |
3.4284 |
4.2284 |
2.3345 |
| 4.2171 |
2.3629 |
5.2666 |
4.2207 |
5.2757 |
| H10 |
2.1103 |
3.4336 |
1.0831 |
4.2177 |
2.1413 |
4.2284 |
3.4284 |
2.3345 |
4.2171 |
| 5.2666 |
2.3629 |
5.2757 |
4.2207 |
| H11 |
3.4392 |
2.1309 |
4.2149 |
1.0866 |
4.1987 |
2.0745 |
3.4546 |
4.2234 |
2.3629 |
5.2666 |
| 5.2533 |
2.3151 |
4.2237 |
| H12 |
3.4392 |
4.2149 |
2.1309 |
4.1987 |
1.0866 |
3.4546 |
2.0745 |
4.2234 |
5.2666 |
2.3629 |
5.2533 |
| 4.2237 |
2.3151 |
| H13 |
4.2050 |
3.4483 |
4.2274 |
2.0823 |
3.4313 |
1.0848 |
2.1511 |
5.2569 |
4.2207 |
5.2757 |
2.3151 |
4.2237 |
| 2.3756 |
| H14 |
4.2050 |
4.2274 |
3.4483 |
3.4313 |
2.0823 |
2.1511 |
1.0848 |
5.2569 |
5.2757 |
4.2207 |
4.2237 |
2.3151 |
2.3756 |
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Maximum atom distance is 5.2757Å
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.