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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
CCSD/6-31G*
Point group is C2v
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| C1 |
0.0000 |
0.0000 |
1.6177 |
| C2 |
0.0000 |
1.2634 |
1.0263 |
| C3 |
0.0000 |
-1.2634 |
1.0263 |
| C4 |
0.0000 |
1.5741 |
-0.3838 |
| C5 |
0.0000 |
-1.5741 |
-0.3838 |
| C6 |
0.0000 |
0.7315 |
-1.4514 |
| C7 |
0.0000 |
-0.7315 |
-1.4514 |
| H8 |
0.0000 |
0.0000 |
2.7097 |
| H9 |
0.0000 |
2.1185 |
1.7005 |
| H10 |
0.0000 |
-2.1185 |
1.7005 |
| H11 |
0.0000 |
2.6407 |
-0.6156 |
| H12 |
0.0000 |
-2.6407 |
-0.6156 |
| H13 |
0.0000 |
1.1926 |
-2.4393 |
| H14 |
0.0000 |
-1.1926 |
-2.4393 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3949 |
1.3949 |
2.5463 |
2.5463 |
3.1551 |
3.1551 |
1.0920 |
2.1201 |
2.1201 |
3.4584 |
3.4584 |
4.2286 |
4.2286 |
| C2 |
1.3949 |
| 2.5268 |
1.4440 |
3.1686 |
2.5342 |
3.1810 |
2.1047 |
1.0889 |
3.4484 |
2.1431 |
4.2353 |
3.4663 |
4.2476 |
| C3 |
1.3949 |
2.5268 |
| 3.1686 |
1.4440 |
3.1810 |
2.5342 |
2.1047 |
3.4484 |
1.0889 |
4.2353 |
2.1431 |
4.2476 |
3.4663 |
| C4 |
2.5463 |
1.4440 |
3.1686 |
| 3.1483 |
1.3601 |
2.5408 |
3.4710 |
2.1542 |
4.2403 |
1.0915 |
4.2212 |
2.0905 |
3.4467 |
| C5 |
2.5463 |
3.1686 |
1.4440 |
3.1483 |
| 2.5408 |
1.3601 |
3.4710 |
4.2403 |
2.1542 |
4.2212 |
1.0915 |
3.4467 |
2.0905 |
| C6 |
3.1551 |
2.5342 |
3.1810 |
1.3601 |
2.5408 |
|
1.4630 |
4.2249 |
3.4436 |
4.2494 |
2.0841 |
3.4742 |
1.0901 |
2.1628 |
| C7 |
3.1551 |
3.1810 |
2.5342 |
2.5408 |
1.3601 |
1.4630 |
| 4.2249 |
4.2494 |
3.4436 |
3.4742 |
2.0841 |
2.1628 |
1.0901 |
| H8 |
1.0920 |
2.1047 |
2.1047 |
3.4710 |
3.4710 |
4.2249 |
4.2249 |
| 2.3466 |
2.3466 |
4.2463 |
4.2463 |
5.2853 |
5.2853 |
| H9 |
2.1201 |
1.0889 |
3.4484 |
2.1542 |
4.2403 |
3.4436 |
4.2494 |
2.3466 |
| 4.2370 |
2.3742 |
5.2929 |
4.2420 |
5.3010 |
| H10 |
2.1201 |
3.4484 |
1.0889 |
4.2403 |
2.1542 |
4.2494 |
3.4436 |
2.3466 |
4.2370 |
| 5.2929 |
2.3742 |
5.3010 |
4.2420 |
| H11 |
3.4584 |
2.1431 |
4.2353 |
1.0915 |
4.2212 |
2.0841 |
3.4742 |
4.2463 |
2.3742 |
5.2929 |
| 5.2814 |
2.3287 |
4.2450 |
| H12 |
3.4584 |
4.2353 |
2.1431 |
4.2212 |
1.0915 |
3.4742 |
2.0841 |
4.2463 |
5.2929 |
2.3742 |
5.2814 |
| 4.2450 |
2.3287 |
| H13 |
4.2286 |
3.4663 |
4.2476 |
2.0905 |
3.4467 |
1.0901 |
2.1628 |
5.2853 |
4.2420 |
5.3010 |
2.3287 |
4.2450 |
| 2.3852 |
| H14 |
4.2286 |
4.2476 |
3.4663 |
3.4467 |
2.0905 |
2.1628 |
1.0901 |
5.2853 |
5.3010 |
4.2420 |
4.2450 |
2.3287 |
2.3852 |
|
Maximum atom distance is 5.3010Å
between atoms H9 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
25.082 |
|
C1 |
C7 |
C6 |
76.594 |
|
C2 |
C1 |
C7 |
78.323 |
|
C2 |
C3 |
C4 |
26.426 |
|
C3 |
C4 |
C5 |
26.426 |
|
C4 |
C5 |
C6 |
24.846 |
|
C5 |
C6 |
C7 |
24.846 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
116.667 |
|
C1 |
C7 |
H14 |
168.384 |
|
C2 |
C1 |
H8 |
115.082 |
|
C2 |
C3 |
H10 |
141.750 |
|
C3 |
C2 |
H9 |
141.750 |
|
C3 |
C4 |
H11 |
165.835 |
|
C4 |
C3 |
H10 |
168.176 |
|
C4 |
C5 |
H12 |
167.739 |
|
C5 |
C4 |
H11 |
167.739 |
|
C5 |
C6 |
H13 |
139.868 |
|
C6 |
C5 |
H12 |
142.893 |
|
C6 |
C7 |
H14 |
115.022 |
|
C7 |
C1 |
H8 |
166.594 |
|
C7 |
C6 |
H13 |
115.022 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.