|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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
HF/CEP-121G*
Point group is C2v
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| C1 |
0.0000 |
0.0000 |
1.6280 |
| C2 |
0.0000 |
1.2718 |
1.0247 |
| C3 |
0.0000 |
-1.2718 |
1.0247 |
| C4 |
0.0000 |
1.5876 |
-0.3844 |
| C5 |
0.0000 |
-1.5876 |
-0.3844 |
| C6 |
0.0000 |
0.7477 |
-1.4546 |
| C7 |
0.0000 |
-0.7477 |
-1.4546 |
| H8 |
0.0000 |
0.0000 |
2.7074 |
| H9 |
0.0000 |
2.1173 |
1.6933 |
| H10 |
0.0000 |
-2.1173 |
1.6933 |
| H11 |
0.0000 |
2.6427 |
-0.6117 |
| H12 |
0.0000 |
-2.6427 |
-0.6117 |
| H13 |
0.0000 |
1.2001 |
-2.4331 |
| H14 |
0.0000 |
-1.2001 |
-2.4331 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.4077 |
1.4077 |
2.5633 |
2.5633 |
3.1721 |
3.1721 |
1.0793 |
2.1183 |
2.1183 |
3.4642 |
3.4642 |
4.2348 |
4.2348 |
| C2 |
1.4077 |
| 2.5436 |
1.4441 |
3.1878 |
2.5341 |
3.1978 |
2.1092 |
1.0779 |
3.4544 |
2.1348 |
4.2428 |
3.4586 |
4.2505 |
| C3 |
1.4077 |
2.5436 |
| 3.1878 |
1.4441 |
3.1978 |
2.5341 |
2.1092 |
3.4544 |
1.0779 |
4.2428 |
2.1348 |
4.2505 |
3.4586 |
| C4 |
2.5633 |
1.4441 |
3.1878 |
| 3.1753 |
1.3604 |
2.5689 |
3.4756 |
2.1442 |
4.2478 |
1.0793 |
4.2365 |
2.0850 |
3.4596 |
| C5 |
2.5633 |
3.1878 |
1.4441 |
3.1753 |
| 2.5689 |
1.3604 |
3.4756 |
4.2478 |
2.1442 |
4.2365 |
1.0793 |
3.4596 |
2.0850 |
| C6 |
3.1721 |
2.5341 |
3.1978 |
1.3604 |
2.5689 |
|
1.4954 |
4.2286 |
3.4330 |
4.2565 |
2.0740 |
3.4937 |
1.0780 |
2.1798 |
| C7 |
3.1721 |
3.1978 |
2.5341 |
2.5689 |
1.3604 |
1.4954 |
| 4.2286 |
4.2565 |
3.4330 |
3.4937 |
2.0740 |
2.1798 |
1.0780 |
| H8 |
1.0793 |
2.1092 |
2.1092 |
3.4756 |
3.4756 |
4.2286 |
4.2286 |
| 2.3476 |
2.3476 |
4.2427 |
4.2427 |
5.2787 |
5.2787 |
| H9 |
2.1183 |
1.0779 |
3.4544 |
2.1442 |
4.2478 |
3.4330 |
4.2565 |
2.3476 |
| 4.2345 |
2.3642 |
5.2888 |
4.2272 |
5.2946 |
| H10 |
2.1183 |
3.4544 |
1.0779 |
4.2478 |
2.1442 |
4.2565 |
3.4330 |
2.3476 |
4.2345 |
| 5.2888 |
2.3642 |
5.2946 |
4.2272 |
| H11 |
3.4642 |
2.1348 |
4.2428 |
1.0793 |
4.2365 |
2.0740 |
3.4937 |
4.2427 |
2.3642 |
5.2888 |
| 5.2855 |
2.3235 |
4.2527 |
| H12 |
3.4642 |
4.2428 |
2.1348 |
4.2365 |
1.0793 |
3.4937 |
2.0740 |
4.2427 |
5.2888 |
2.3642 |
5.2855 |
| 4.2527 |
2.3235 |
| H13 |
4.2348 |
3.4586 |
4.2505 |
2.0850 |
3.4596 |
1.0780 |
2.1798 |
5.2787 |
4.2272 |
5.2946 |
2.3235 |
4.2527 |
| 2.4003 |
| H14 |
4.2348 |
4.2505 |
3.4586 |
3.4596 |
2.0850 |
2.1798 |
1.0780 |
5.2787 |
5.2946 |
4.2272 |
4.2527 |
2.3235 |
2.4003 |
|
Maximum atom distance is 5.2946Å
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.