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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
PBEPBE/cc-pVDZ
Point group is C2v
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| C1 |
0.0000 |
0.0000 |
1.6205 |
| C2 |
0.0000 |
1.2723 |
1.0280 |
| C3 |
0.0000 |
-1.2723 |
1.0280 |
| C4 |
0.0000 |
1.5796 |
-0.3781 |
| C5 |
0.0000 |
-1.5796 |
-0.3781 |
| C6 |
0.0000 |
0.7283 |
-1.4601 |
| C7 |
0.0000 |
-0.7283 |
-1.4601 |
| H8 |
0.0000 |
0.0000 |
2.7245 |
| H9 |
0.0000 |
2.1344 |
1.7109 |
| H10 |
0.0000 |
-2.1344 |
1.7109 |
| H11 |
0.0000 |
2.6566 |
-0.6174 |
| H12 |
0.0000 |
-2.6566 |
-0.6174 |
| H13 |
0.0000 |
1.1992 |
-2.4557 |
| H14 |
0.0000 |
-1.1992 |
-2.4557 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.4035 |
1.4035 |
2.5474 |
2.5474 |
3.1655 |
3.1655 |
1.1040 |
2.1364 |
2.1364 |
3.4736 |
3.4736 |
4.2489 |
4.2489 |
| C2 |
1.4035 |
| 2.5446 |
1.4393 |
3.1797 |
2.5469 |
3.1927 |
2.1206 |
1.0998 |
3.4745 |
2.1503 |
4.2595 |
3.4845 |
4.2714 |
| C3 |
1.4035 |
2.5446 |
| 3.1797 |
1.4393 |
3.1927 |
2.5469 |
2.1206 |
3.4745 |
1.0998 |
4.2595 |
2.1503 |
4.2714 |
3.4845 |
| C4 |
2.5474 |
1.4393 |
3.1797 |
| 3.1592 |
1.3768 |
2.5490 |
3.4815 |
2.1614 |
4.2612 |
1.1033 |
4.2429 |
2.1122 |
3.4697 |
| C5 |
2.5474 |
3.1797 |
1.4393 |
3.1592 |
| 2.5490 |
1.3768 |
3.4815 |
4.2612 |
2.1614 |
4.2429 |
1.1033 |
3.4697 |
2.1122 |
| C6 |
3.1655 |
2.5469 |
3.1927 |
1.3768 |
2.5490 |
|
1.4567 |
4.2475 |
3.4688 |
4.2721 |
2.1044 |
3.4882 |
1.1013 |
2.1695 |
| C7 |
3.1655 |
3.1927 |
2.5469 |
2.5490 |
1.3768 |
1.4567 |
| 4.2475 |
4.2721 |
3.4688 |
3.4882 |
2.1044 |
2.1695 |
1.1013 |
| H8 |
1.1040 |
2.1206 |
2.1206 |
3.4815 |
3.4815 |
4.2475 |
4.2475 |
| 2.3629 |
2.3629 |
4.2692 |
4.2692 |
5.3172 |
5.3172 |
| H9 |
2.1364 |
1.0998 |
3.4745 |
2.1614 |
4.2612 |
3.4688 |
4.2721 |
2.3629 |
| 4.2689 |
2.3862 |
5.3268 |
4.2703 |
5.3362 |
| H10 |
2.1364 |
3.4745 |
1.0998 |
4.2612 |
2.1614 |
4.2721 |
3.4688 |
2.3629 |
4.2689 |
| 5.3268 |
2.3862 |
5.3362 |
4.2703 |
| H11 |
3.4736 |
2.1503 |
4.2595 |
1.1033 |
4.2429 |
2.1044 |
3.4882 |
4.2692 |
2.3862 |
5.3268 |
| 5.3132 |
2.3459 |
4.2716 |
| H12 |
3.4736 |
4.2595 |
2.1503 |
4.2429 |
1.1033 |
3.4882 |
2.1044 |
4.2692 |
5.3268 |
2.3862 |
5.3132 |
| 4.2716 |
2.3459 |
| H13 |
4.2489 |
3.4845 |
4.2714 |
2.1122 |
3.4697 |
1.1013 |
2.1695 |
5.3172 |
4.2703 |
5.3362 |
2.3459 |
4.2716 |
| 2.3985 |
| H14 |
4.2489 |
4.2714 |
3.4845 |
3.4697 |
2.1122 |
2.1695 |
1.1013 |
5.3172 |
5.3362 |
4.2703 |
4.2716 |
2.3459 |
2.3985 |
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Maximum atom distance is 5.3362Å
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.