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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 C8H6 (Pentalene)
1Ag C2H
1910171554
InChI=1S/C8H6/c1-3-7-5-2-6-8(7)4-1/h1-6H INChIKey=GUVXZFRDPCKWEM-UHFFFAOYSA-N
PBEPBEultrafine/6-31G*
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.3521 |
1.0973 |
0.0000 |
|
-1.2267 |
-1.2359 |
0.0000 |
| C2 |
2.1785 |
-0.1599 |
0.0000 |
|
-2.1831 |
-0.0744 |
0.0000 |
| C3 |
1.3521 |
-1.2437 |
0.0000 |
|
-1.4776 |
1.0917 |
0.0000 |
| C4 |
-1.3521 |
-1.0973 |
0.0000 |
|
1.2267 |
1.2359 |
0.0000 |
| C5 |
-2.1785 |
0.1599 |
0.0000 |
|
2.1831 |
0.0744 |
0.0000 |
| C6 |
-1.3521 |
1.2437 |
0.0000 |
|
1.4776 |
-1.0917 |
0.0000 |
| C7 |
0.0392 |
0.7341 |
0.0000 |
|
0.0397 |
-0.7341 |
0.0000 |
| C8 |
-0.0392 |
-0.7341 |
0.0000 |
|
-0.0397 |
0.7341 |
0.0000 |
| H9 |
1.7786 |
2.1044 |
0.0000 |
|
-1.5429 |
-2.2828 |
0.0000 |
| H10 |
3.2711 |
-0.1690 |
0.0000 |
|
-3.2704 |
-0.1824 |
0.0000 |
| H11 |
1.6498 |
-2.2934 |
0.0000 |
|
-1.8861 |
2.1034 |
0.0000 |
| H12 |
-1.7786 |
-2.1044 |
0.0000 |
|
1.5429 |
2.2828 |
0.0000 |
| H13 |
-3.2711 |
0.1690 |
0.0000 |
|
3.2704 |
0.1824 |
0.0000 |
| H14 |
-1.6498 |
2.2934 |
0.0000 |
|
1.8861 |
-2.1034 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.5046 |
2.3411 |
3.4827 |
3.6530 |
2.7082 |
1.3622 |
2.3000 |
1.0936 |
2.2992 |
3.4038 |
4.4780 |
4.7155 |
3.2314 |
| C2 |
1.5046 |
|
1.3629 |
3.6530 |
4.3688 |
3.7994 |
2.3187 |
2.2908 |
2.2994 |
1.0926 |
2.1980 |
4.4091 |
5.4596 |
4.5470 |
| C3 |
2.3411 |
1.3629 |
| 2.7082 |
3.7994 |
3.6742 |
2.3740 |
1.4816 |
3.3751 |
2.1995 |
1.0911 |
3.2469 |
4.8343 |
4.6393 |
| C4 |
3.4827 |
3.6530 |
2.7082 |
|
1.5046 |
2.3411 |
2.3000 |
1.3622 |
4.4780 |
4.7155 |
3.2314 |
1.0936 |
2.2992 |
3.4038 |
| C5 |
3.6530 |
4.3688 |
3.7994 |
1.5046 |
|
1.3629 |
2.2908 |
2.3187 |
4.4091 |
5.4596 |
4.5470 |
2.2994 |
1.0926 |
2.1980 |
| C6 |
2.7082 |
3.7994 |
3.6742 |
2.3411 |
1.3629 |
|
1.4816 |
2.3740 |
3.2469 |
4.8343 |
4.6393 |
3.3751 |
2.1995 |
1.0911 |
| C7 |
1.3622 |
2.3187 |
2.3740 |
2.3000 |
2.2908 |
1.4816 |
|
1.4704 |
2.2143 |
3.3558 |
3.4293 |
3.3707 |
3.3582 |
2.2987 |
| C8 |
2.3000 |
2.2908 |
1.4816 |
1.3622 |
2.3187 |
2.3740 |
1.4704 |
| 3.3707 |
3.3582 |
2.2987 |
2.2143 |
3.3558 |
3.4293 |
| H9 |
1.0936 |
2.2994 |
3.3751 |
4.4780 |
4.4091 |
3.2469 |
2.2143 |
3.3707 |
| 2.7196 |
4.3997 |
5.5106 |
5.4079 |
3.4336 |
| H10 |
2.2992 |
1.0926 |
2.1995 |
4.7155 |
5.4596 |
4.8343 |
3.3558 |
3.3582 |
2.7196 |
| 2.6724 |
5.4079 |
6.5510 |
5.5027 |
| H11 |
3.4038 |
2.1980 |
1.0911 |
3.2314 |
4.5470 |
4.6393 |
3.4293 |
2.2987 |
4.3997 |
2.6724 |
| 3.4336 |
5.5027 |
5.6504 |
| H12 |
4.4780 |
4.4091 |
3.2469 |
1.0936 |
2.2994 |
3.3751 |
3.3707 |
2.2143 |
5.5106 |
5.4079 |
3.4336 |
| 2.7196 |
4.3997 |
| H13 |
4.7155 |
5.4596 |
4.8343 |
2.2992 |
1.0926 |
2.1995 |
3.3582 |
3.3558 |
5.4079 |
6.5510 |
5.5027 |
2.7196 |
| 2.6724 |
| H14 |
3.2314 |
4.5470 |
4.6393 |
3.4038 |
2.1980 |
1.0911 |
2.2987 |
3.4293 |
3.4336 |
5.5027 |
5.6504 |
4.3997 |
2.6724 |
|
Maximum atom distance is 6.5510Å
between atoms H10 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
109.354 |
|
C1 |
C7 |
C6 |
144.421 |
|
C1 |
C7 |
C8 |
108.517 |
|
C2 |
C1 |
C7 |
107.855 |
|
C2 |
C3 |
C8 |
107.212 |
|
C3 |
C8 |
C4 |
144.421 |
|
C3 |
C8 |
C7 |
107.061 |
|
C4 |
C5 |
C6 |
109.354 |
|
C4 |
C8 |
C7 |
108.517 |
|
C5 |
C4 |
C8 |
107.855 |
|
C5 |
C6 |
C7 |
107.212 |
|
C6 |
C7 |
C8 |
107.061 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
123.794 |
|
C2 |
C1 |
H9 |
123.728 |
|
C2 |
C3 |
H11 |
126.837 |
|
C3 |
C2 |
H10 |
126.851 |
|
C4 |
C5 |
H13 |
123.794 |
|
C5 |
C4 |
H12 |
123.728 |
|
C5 |
C6 |
H14 |
126.837 |
|
C6 |
C5 |
H13 |
126.851 |
|
C7 |
C1 |
H9 |
128.418 |
|
C7 |
C6 |
H14 |
125.950 |
|
C8 |
C3 |
H11 |
125.950 |
|
C8 |
C4 |
H12 |
128.418 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.