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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
B3LYP/CEP-121G*
Point group is C2v
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| C1 |
0.0000 |
0.0000 |
1.6250 |
| C2 |
0.0000 |
1.2737 |
1.0310 |
| C3 |
0.0000 |
-1.2737 |
1.0310 |
| C4 |
0.0000 |
1.5831 |
-0.3821 |
| C5 |
0.0000 |
-1.5831 |
-0.3821 |
| C6 |
0.0000 |
0.7333 |
-1.4614 |
| C7 |
0.0000 |
-0.7333 |
-1.4614 |
| H8 |
0.0000 |
0.0000 |
2.7179 |
| H9 |
0.0000 |
2.1282 |
1.7068 |
| H10 |
0.0000 |
-2.1282 |
1.7068 |
| H11 |
0.0000 |
2.6497 |
-0.6173 |
| H12 |
0.0000 |
-2.6497 |
-0.6173 |
| H13 |
0.0000 |
1.1974 |
-2.4484 |
| H14 |
0.0000 |
-1.1974 |
-2.4484 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.4054 |
1.4054 |
2.5564 |
2.5564 |
3.1724 |
3.1724 |
1.0928 |
2.1298 |
2.1298 |
3.4711 |
3.4711 |
4.2458 |
4.2458 |
| C2 |
1.4054 |
| 2.5474 |
1.4466 |
3.1872 |
2.5503 |
3.2001 |
2.1137 |
1.0894 |
3.4684 |
2.1471 |
4.2555 |
3.4802 |
4.2676 |
| C3 |
1.4054 |
2.5474 |
| 3.1872 |
1.4466 |
3.2001 |
2.5503 |
2.1137 |
3.4684 |
1.0894 |
4.2555 |
2.1471 |
4.2676 |
3.4802 |
| C4 |
2.5564 |
1.4466 |
3.1872 |
| 3.1662 |
1.3737 |
2.5555 |
3.4809 |
2.1589 |
4.2588 |
1.0922 |
4.2393 |
2.1019 |
3.4642 |
| C5 |
2.5564 |
3.1872 |
1.4466 |
3.1662 |
| 2.5555 |
1.3737 |
3.4809 |
4.2588 |
2.1589 |
4.2393 |
1.0922 |
3.4642 |
2.1019 |
| C6 |
3.1724 |
2.5503 |
3.2001 |
1.3737 |
2.5555 |
|
1.4667 |
4.2432 |
3.4617 |
4.2692 |
2.0940 |
3.4868 |
1.0906 |
2.1684 |
| C7 |
3.1724 |
3.2001 |
2.5503 |
2.5555 |
1.3737 |
1.4667 |
| 4.2432 |
4.2692 |
3.4617 |
3.4868 |
2.0940 |
2.1684 |
1.0906 |
| H8 |
1.0928 |
2.1137 |
2.1137 |
3.4809 |
3.4809 |
4.2432 |
4.2432 |
| 2.3562 |
2.3562 |
4.2596 |
4.2596 |
5.3032 |
5.3032 |
| H9 |
2.1298 |
1.0894 |
3.4684 |
2.1589 |
4.2588 |
3.4617 |
4.2692 |
2.3562 |
| 4.2565 |
2.3818 |
5.3132 |
4.2581 |
5.3222 |
| H10 |
2.1298 |
3.4684 |
1.0894 |
4.2588 |
2.1589 |
4.2692 |
3.4617 |
2.3562 |
4.2565 |
| 5.3132 |
2.3818 |
5.3222 |
4.2581 |
| H11 |
3.4711 |
2.1471 |
4.2555 |
1.0922 |
4.2393 |
2.0940 |
3.4868 |
4.2596 |
2.3818 |
5.3132 |
| 5.2994 |
2.3371 |
4.2607 |
| H12 |
3.4711 |
4.2555 |
2.1471 |
4.2393 |
1.0922 |
3.4868 |
2.0940 |
4.2596 |
5.3132 |
2.3818 |
5.2994 |
| 4.2607 |
2.3371 |
| H13 |
4.2458 |
3.4802 |
4.2676 |
2.1019 |
3.4642 |
1.0906 |
2.1684 |
5.3032 |
4.2581 |
5.3222 |
2.3371 |
4.2607 |
| 2.3949 |
| H14 |
4.2458 |
4.2676 |
3.4802 |
3.4642 |
2.1019 |
2.1684 |
1.0906 |
5.3032 |
5.3222 |
4.2581 |
4.2607 |
2.3371 |
2.3949 |
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Maximum atom distance is 5.3222Å
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.