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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
PBEPBEultrafine/cc-pVTZ
Point group is C2v
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| C1 |
0.0000 |
0.0000 |
1.6125 |
| C2 |
0.0000 |
1.2657 |
1.0231 |
| C3 |
0.0000 |
-1.2657 |
1.0231 |
| C4 |
0.0000 |
1.5718 |
-0.3768 |
| C5 |
0.0000 |
-1.5718 |
-0.3768 |
| C6 |
0.0000 |
0.7255 |
-1.4526 |
| C7 |
0.0000 |
-0.7255 |
-1.4526 |
| H8 |
0.0000 |
0.0000 |
2.7074 |
| H9 |
0.0000 |
2.1206 |
1.7006 |
| H10 |
0.0000 |
-2.1206 |
1.7006 |
| H11 |
0.0000 |
2.6398 |
-0.6143 |
| H12 |
0.0000 |
-2.6398 |
-0.6143 |
| H13 |
0.0000 |
1.1927 |
-2.4399 |
| H14 |
0.0000 |
-1.1927 |
-2.4399 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3962 |
1.3962 |
2.5354 |
2.5354 |
3.1498 |
3.1498 |
1.0949 |
2.1225 |
2.1225 |
3.4536 |
3.4536 |
4.2243 |
4.2243 |
| C2 |
1.3962 |
| 2.5314 |
1.4330 |
3.1641 |
2.5340 |
3.1771 |
2.1069 |
1.0908 |
3.4534 |
2.1376 |
4.2349 |
3.4638 |
4.2469 |
| C3 |
1.3962 |
2.5314 |
| 3.1641 |
1.4330 |
3.1771 |
2.5340 |
2.1069 |
3.4534 |
1.0908 |
4.2349 |
2.1376 |
4.2469 |
3.4638 |
| C4 |
2.5354 |
1.4330 |
3.1641 |
| 3.1437 |
1.3688 |
2.5367 |
3.4617 |
2.1487 |
4.2367 |
1.0941 |
4.2184 |
2.0976 |
3.4494 |
| C5 |
2.5354 |
3.1641 |
1.4330 |
3.1437 |
| 2.5367 |
1.3688 |
3.4617 |
4.2367 |
2.1487 |
4.2184 |
1.0941 |
3.4494 |
2.0976 |
| C6 |
3.1498 |
2.5340 |
3.1771 |
1.3688 |
2.5367 |
|
1.4509 |
4.2228 |
3.4480 |
4.2477 |
2.0899 |
3.4681 |
1.0922 |
2.1573 |
| C7 |
3.1498 |
3.1771 |
2.5340 |
2.5367 |
1.3688 |
1.4509 |
| 4.2228 |
4.2477 |
3.4480 |
3.4681 |
2.0899 |
2.1573 |
1.0922 |
| H8 |
1.0949 |
2.1069 |
2.1069 |
3.4617 |
3.4617 |
4.2228 |
4.2228 |
| 2.3475 |
2.3475 |
4.2430 |
4.2430 |
5.2837 |
5.2837 |
| H9 |
2.1225 |
1.0908 |
3.4534 |
2.1487 |
4.2367 |
3.4480 |
4.2477 |
2.3475 |
| 4.2413 |
2.3724 |
5.2935 |
4.2431 |
5.3029 |
| H10 |
2.1225 |
3.4534 |
1.0908 |
4.2367 |
2.1487 |
4.2477 |
3.4480 |
2.3475 |
4.2413 |
| 5.2935 |
2.3724 |
5.3029 |
4.2431 |
| H11 |
3.4536 |
2.1376 |
4.2349 |
1.0941 |
4.2184 |
2.0899 |
3.4681 |
4.2430 |
2.3724 |
5.2935 |
| 5.2797 |
2.3296 |
4.2451 |
| H12 |
3.4536 |
4.2349 |
2.1376 |
4.2184 |
1.0941 |
3.4681 |
2.0899 |
4.2430 |
5.2935 |
2.3724 |
5.2797 |
| 4.2451 |
2.3296 |
| H13 |
4.2243 |
3.4638 |
4.2469 |
2.0976 |
3.4494 |
1.0922 |
2.1573 |
5.2837 |
4.2431 |
5.3029 |
2.3296 |
4.2451 |
| 2.3853 |
| H14 |
4.2243 |
4.2469 |
3.4638 |
3.4494 |
2.0976 |
2.1573 |
1.0922 |
5.2837 |
5.3029 |
4.2431 |
4.2451 |
2.3296 |
2.3853 |
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Maximum atom distance is 5.3029Å
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.