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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/STO-3G
Point group is C2v
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| C1 |
0.0000 |
0.0000 |
1.6222 |
| C2 |
0.0000 |
1.2660 |
1.0304 |
| C3 |
0.0000 |
-1.2660 |
1.0304 |
| C4 |
0.0000 |
1.5782 |
-0.3875 |
| C5 |
0.0000 |
-1.5782 |
-0.3875 |
| C6 |
0.0000 |
0.7373 |
-1.4539 |
| C7 |
0.0000 |
-0.7373 |
-1.4539 |
| H8 |
0.0000 |
0.0000 |
2.7199 |
| H9 |
0.0000 |
2.1266 |
1.7034 |
| H10 |
0.0000 |
-2.1266 |
1.7034 |
| H11 |
0.0000 |
2.6511 |
-0.6146 |
| H12 |
0.0000 |
-2.6511 |
-0.6146 |
| H13 |
0.0000 |
1.1922 |
-2.4494 |
| H14 |
0.0000 |
-1.1922 |
-2.4494 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3975 |
1.3975 |
2.5553 |
2.5553 |
3.1633 |
3.1633 |
1.0977 |
2.1281 |
2.1281 |
3.4687 |
3.4687 |
4.2426 |
4.2426 |
| C2 |
1.3975 |
| 2.5321 |
1.4518 |
3.1780 |
2.5400 |
3.1915 |
2.1112 |
1.0924 |
3.4587 |
2.1505 |
4.2485 |
3.4806 |
4.2606 |
| C3 |
1.3975 |
2.5321 |
| 3.1780 |
1.4518 |
3.1915 |
2.5400 |
2.1112 |
3.4587 |
1.0924 |
4.2485 |
2.1505 |
4.2606 |
3.4806 |
| C4 |
2.5553 |
1.4518 |
3.1780 |
| 3.1563 |
1.3581 |
2.5493 |
3.4851 |
2.1616 |
4.2540 |
1.0967 |
4.2354 |
2.0978 |
3.4535 |
| C5 |
2.5553 |
3.1780 |
1.4518 |
3.1563 |
| 2.5493 |
1.3581 |
3.4851 |
4.2540 |
2.1616 |
4.2354 |
1.0967 |
3.4535 |
2.0978 |
| C6 |
3.1633 |
2.5400 |
3.1915 |
1.3581 |
2.5493 |
|
1.4746 |
4.2384 |
3.4495 |
4.2627 |
2.0898 |
3.4909 |
1.0945 |
2.1712 |
| C7 |
3.1633 |
3.1915 |
2.5400 |
2.5493 |
1.3581 |
1.4746 |
| 4.2384 |
4.2627 |
3.4495 |
3.4909 |
2.0898 |
2.1712 |
1.0945 |
| H8 |
1.0977 |
2.1112 |
2.1112 |
3.4851 |
3.4851 |
4.2384 |
4.2384 |
| 2.3570 |
2.3570 |
4.2599 |
4.2599 |
5.3050 |
5.3050 |
| H9 |
2.1281 |
1.0924 |
3.4587 |
2.1616 |
4.2540 |
3.4495 |
4.2627 |
2.3570 |
| 4.2531 |
2.3766 |
5.3103 |
4.2566 |
5.3160 |
| H10 |
2.1281 |
3.4587 |
1.0924 |
4.2540 |
2.1616 |
4.2627 |
3.4495 |
2.3570 |
4.2531 |
| 5.3103 |
2.3766 |
5.3160 |
4.2566 |
| H11 |
3.4687 |
2.1505 |
4.2485 |
1.0967 |
4.2354 |
2.0898 |
3.4909 |
4.2599 |
2.3766 |
5.3103 |
| 5.3023 |
2.3442 |
4.2589 |
| H12 |
3.4687 |
4.2485 |
2.1505 |
4.2354 |
1.0967 |
3.4909 |
2.0898 |
4.2599 |
5.3103 |
2.3766 |
5.3023 |
| 4.2589 |
2.3442 |
| H13 |
4.2426 |
3.4806 |
4.2606 |
2.0978 |
3.4535 |
1.0945 |
2.1712 |
5.3050 |
4.2566 |
5.3160 |
2.3442 |
4.2589 |
| 2.3844 |
| H14 |
4.2426 |
4.2606 |
3.4806 |
3.4535 |
2.0978 |
2.1712 |
1.0945 |
5.3050 |
5.3160 |
4.2566 |
4.2589 |
2.3442 |
2.3844 |
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Maximum atom distance is 5.3160Å
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.