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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
QCISD/6-311G**
Point group is C2v
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| C1 |
0.0000 |
0.0000 |
1.6207 |
| C2 |
0.0000 |
1.2655 |
1.0285 |
| C3 |
0.0000 |
-1.2655 |
1.0285 |
| C4 |
0.0000 |
1.5770 |
-0.3850 |
| C5 |
0.0000 |
-1.5770 |
-0.3850 |
| C6 |
0.0000 |
0.7329 |
-1.4540 |
| C7 |
0.0000 |
-0.7329 |
-1.4540 |
| H8 |
0.0000 |
0.0000 |
2.7111 |
| H9 |
0.0000 |
2.1187 |
1.7023 |
| H10 |
0.0000 |
-2.1187 |
1.7023 |
| H11 |
0.0000 |
2.6417 |
-0.6175 |
| H12 |
0.0000 |
-2.6417 |
-0.6175 |
| H13 |
0.0000 |
1.1946 |
-2.4397 |
| H14 |
0.0000 |
-1.1946 |
-2.4397 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3972 |
1.3972 |
2.5514 |
2.5514 |
3.1609 |
3.1609 |
1.0904 |
2.1202 |
2.1202 |
3.4624 |
3.4624 |
4.2325 |
4.2325 |
| C2 |
1.3972 |
| 2.5311 |
1.4474 |
3.1746 |
2.5390 |
3.1870 |
2.1054 |
1.0871 |
3.4506 |
2.1455 |
4.2398 |
3.4689 |
4.2522 |
| C3 |
1.3972 |
2.5311 |
| 3.1746 |
1.4474 |
3.1870 |
2.5390 |
2.1054 |
3.4506 |
1.0871 |
4.2398 |
2.1455 |
4.2522 |
3.4689 |
| C4 |
2.5514 |
1.4474 |
3.1746 |
| 3.1540 |
1.3621 |
2.5453 |
3.4746 |
2.1564 |
4.2443 |
1.0898 |
4.2251 |
2.0900 |
3.4502 |
| C5 |
2.5514 |
3.1746 |
1.4474 |
3.1540 |
| 2.5453 |
1.3621 |
3.4746 |
4.2443 |
2.1564 |
4.2251 |
1.0898 |
3.4502 |
2.0900 |
| C6 |
3.1609 |
2.5390 |
3.1870 |
1.3621 |
2.5453 |
|
1.4659 |
4.2292 |
3.4471 |
4.2537 |
2.0840 |
3.4768 |
1.0884 |
2.1649 |
| C7 |
3.1609 |
3.1870 |
2.5390 |
2.5453 |
1.3621 |
1.4659 |
| 4.2292 |
4.2537 |
3.4471 |
3.4768 |
2.0840 |
2.1649 |
1.0884 |
| H8 |
1.0904 |
2.1054 |
2.1054 |
3.4746 |
3.4746 |
4.2292 |
4.2292 |
| 2.3466 |
2.3466 |
4.2495 |
4.2495 |
5.2875 |
5.2875 |
| H9 |
2.1202 |
1.0871 |
3.4506 |
2.1564 |
4.2443 |
3.4471 |
4.2537 |
2.3466 |
| 4.2374 |
2.3780 |
5.2955 |
4.2438 |
5.3041 |
| H10 |
2.1202 |
3.4506 |
1.0871 |
4.2443 |
2.1564 |
4.2537 |
3.4471 |
2.3466 |
4.2374 |
| 5.2955 |
2.3780 |
5.3041 |
4.2438 |
| H11 |
3.4624 |
2.1455 |
4.2398 |
1.0898 |
4.2251 |
2.0840 |
3.4768 |
4.2495 |
2.3780 |
5.2955 |
| 5.2834 |
2.3269 |
4.2471 |
| H12 |
3.4624 |
4.2398 |
2.1455 |
4.2251 |
1.0898 |
3.4768 |
2.0840 |
4.2495 |
5.2955 |
2.3780 |
5.2834 |
| 4.2471 |
2.3269 |
| H13 |
4.2325 |
3.4689 |
4.2522 |
2.0900 |
3.4502 |
1.0884 |
2.1649 |
5.2875 |
4.2438 |
5.3041 |
2.3269 |
4.2471 |
| 2.3892 |
| H14 |
4.2325 |
4.2522 |
3.4689 |
3.4502 |
2.0900 |
2.1649 |
1.0884 |
5.2875 |
5.3041 |
4.2438 |
4.2471 |
2.3269 |
2.3892 |
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Maximum atom distance is 5.3041Å
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.