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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
mPW1PW91/6-31G**
Point group is C2v
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| C1 |
0.0000 |
0.0000 |
1.6082 |
| C2 |
0.0000 |
1.2612 |
1.0206 |
| C3 |
0.0000 |
-1.2612 |
1.0206 |
| C4 |
0.0000 |
1.5669 |
-0.3777 |
| C5 |
0.0000 |
-1.5669 |
-0.3777 |
| C6 |
0.0000 |
0.7253 |
-1.4470 |
| C7 |
0.0000 |
-0.7253 |
-1.4470 |
| H8 |
0.0000 |
0.0000 |
2.6967 |
| H9 |
0.0000 |
2.1118 |
1.6936 |
| H10 |
0.0000 |
-2.1118 |
1.6936 |
| H11 |
0.0000 |
2.6290 |
-0.6123 |
| H12 |
0.0000 |
-2.6290 |
-0.6123 |
| H13 |
0.0000 |
1.1881 |
-2.4295 |
| H14 |
0.0000 |
-1.1881 |
-2.4295 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3914 |
1.3914 |
2.5296 |
2.5296 |
3.1401 |
3.1401 |
1.0884 |
2.1136 |
2.1136 |
3.4413 |
3.4413 |
4.2089 |
4.2089 |
| C2 |
1.3914 |
| 2.5225 |
1.4313 |
3.1549 |
2.5251 |
3.1678 |
2.0976 |
1.0847 |
3.4396 |
2.1301 |
4.2191 |
3.4508 |
4.2311 |
| C3 |
1.3914 |
2.5225 |
| 3.1549 |
1.4313 |
3.1678 |
2.5251 |
2.0976 |
3.4396 |
1.0847 |
4.2191 |
2.1301 |
4.2311 |
3.4508 |
| C4 |
2.5296 |
1.4313 |
3.1549 |
| 3.1338 |
1.3607 |
2.5294 |
3.4506 |
2.1418 |
4.2218 |
1.0877 |
4.2025 |
2.0864 |
3.4351 |
| C5 |
2.5296 |
3.1549 |
1.4313 |
3.1338 |
| 2.5294 |
1.3607 |
3.4506 |
4.2218 |
2.1418 |
4.2025 |
1.0877 |
3.4351 |
2.0864 |
| C6 |
3.1401 |
2.5251 |
3.1678 |
1.3607 |
2.5294 |
|
1.4507 |
4.2067 |
3.4330 |
4.2324 |
2.0786 |
3.4567 |
1.0860 |
2.1510 |
| C7 |
3.1401 |
3.1678 |
2.5251 |
2.5294 |
1.3607 |
1.4507 |
| 4.2067 |
4.2324 |
3.4330 |
3.4567 |
2.0786 |
2.1510 |
1.0860 |
| H8 |
1.0884 |
2.0976 |
2.0976 |
3.4506 |
3.4506 |
4.2067 |
4.2067 |
| 2.3380 |
2.3380 |
4.2262 |
4.2262 |
5.2620 |
5.2620 |
| H9 |
2.1136 |
1.0847 |
3.4396 |
2.1418 |
4.2218 |
3.4330 |
4.2324 |
2.3380 |
| 4.2237 |
2.3632 |
5.2719 |
4.2253 |
5.2810 |
| H10 |
2.1136 |
3.4396 |
1.0847 |
4.2218 |
2.1418 |
4.2324 |
3.4330 |
2.3380 |
4.2237 |
| 5.2719 |
2.3632 |
5.2810 |
4.2253 |
| H11 |
3.4413 |
2.1301 |
4.2191 |
1.0877 |
4.2025 |
2.0786 |
3.4567 |
4.2262 |
2.3632 |
5.2719 |
| 5.2581 |
2.3191 |
4.2276 |
| H12 |
3.4413 |
4.2191 |
2.1301 |
4.2025 |
1.0877 |
3.4567 |
2.0786 |
4.2262 |
5.2719 |
2.3632 |
5.2581 |
| 4.2276 |
2.3191 |
| H13 |
4.2089 |
3.4508 |
4.2311 |
2.0864 |
3.4351 |
1.0860 |
2.1510 |
5.2620 |
4.2253 |
5.2810 |
2.3191 |
4.2276 |
| 2.3763 |
| H14 |
4.2089 |
4.2311 |
3.4508 |
3.4351 |
2.0864 |
2.1510 |
1.0860 |
5.2620 |
5.2810 |
4.2253 |
4.2276 |
2.3191 |
2.3763 |
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Maximum atom distance is 5.2810Å
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.