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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
CCSD(T)/6-31G*
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.3481 |
1.0973 |
0.0000 |
|
-1.2200 |
-1.2383 |
0.0000 |
| C2 |
2.1696 |
-0.1624 |
0.0000 |
|
-2.1744 |
-0.0761 |
0.0000 |
| C3 |
1.3481 |
-1.2502 |
0.0000 |
|
-1.4769 |
1.0952 |
0.0000 |
| C4 |
-1.3481 |
-1.0973 |
0.0000 |
|
1.2200 |
1.2383 |
0.0000 |
| C5 |
-2.1696 |
0.1624 |
0.0000 |
|
2.1744 |
0.0761 |
0.0000 |
| C6 |
-1.3481 |
1.2502 |
0.0000 |
|
1.4769 |
-1.0952 |
0.0000 |
| C7 |
0.0371 |
0.7347 |
0.0000 |
|
0.0435 |
-0.7344 |
0.0000 |
| C8 |
-0.0371 |
-0.7347 |
0.0000 |
|
-0.0435 |
0.7344 |
0.0000 |
| H9 |
1.7708 |
2.1014 |
0.0000 |
|
-1.5302 |
-2.2825 |
0.0000 |
| H10 |
3.2580 |
-0.1752 |
0.0000 |
|
-3.2577 |
-0.1824 |
0.0000 |
| H11 |
1.6495 |
-2.2948 |
0.0000 |
|
-1.8907 |
2.1005 |
0.0000 |
| H12 |
-1.7708 |
-2.1014 |
0.0000 |
|
1.5302 |
2.2825 |
0.0000 |
| H13 |
-3.2580 |
0.1752 |
0.0000 |
|
3.2577 |
0.1824 |
0.0000 |
| H14 |
-1.6495 |
2.2948 |
0.0000 |
|
1.8907 |
-2.1005 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.5039 |
2.3476 |
3.4766 |
3.6399 |
2.7006 |
1.3602 |
2.2968 |
1.0894 |
2.2950 |
3.4054 |
4.4676 |
4.6976 |
3.2279 |
| C2 |
1.5039 |
|
1.3632 |
3.6399 |
4.3514 |
3.7908 |
2.3135 |
2.2798 |
2.2986 |
1.0885 |
2.1950 |
4.3917 |
5.4382 |
4.5413 |
| C3 |
2.3476 |
1.3632 |
| 2.7006 |
3.7908 |
3.6773 |
2.3788 |
1.4781 |
3.3782 |
2.1917 |
1.0871 |
3.2330 |
4.8217 |
4.6425 |
| C4 |
3.4766 |
3.6399 |
2.7006 |
|
1.5039 |
2.3476 |
2.2968 |
1.3602 |
4.4676 |
4.6976 |
3.2279 |
1.0894 |
2.2950 |
3.4054 |
| C5 |
3.6399 |
4.3514 |
3.7908 |
1.5039 |
|
1.3632 |
2.2798 |
2.3135 |
4.3917 |
5.4382 |
4.5413 |
2.2986 |
1.0885 |
2.1950 |
| C6 |
2.7006 |
3.7908 |
3.6773 |
2.3476 |
1.3632 |
|
1.4781 |
2.3788 |
3.2330 |
4.8217 |
4.6425 |
3.3782 |
2.1917 |
1.0871 |
| C7 |
1.3602 |
2.3135 |
2.3788 |
2.2968 |
2.2798 |
1.4781 |
|
1.4713 |
2.2076 |
3.3470 |
3.4318 |
3.3633 |
3.3423 |
2.2975 |
| C8 |
2.2968 |
2.2798 |
1.4781 |
1.3602 |
2.3135 |
2.3788 |
1.4713 |
| 3.3633 |
3.3423 |
2.2975 |
2.2076 |
3.3470 |
3.4318 |
| H9 |
1.0894 |
2.2986 |
3.3782 |
4.4676 |
4.3917 |
3.2330 |
2.2076 |
3.3633 |
| 2.7193 |
4.3978 |
5.4960 |
5.3851 |
3.4257 |
| H10 |
2.2950 |
1.0885 |
2.1917 |
4.6976 |
5.4382 |
4.8217 |
3.3470 |
3.3423 |
2.7193 |
| 2.6609 |
5.3851 |
6.5255 |
5.4940 |
| H11 |
3.4054 |
2.1950 |
1.0871 |
3.2279 |
4.5413 |
4.6425 |
3.4318 |
2.2975 |
4.3978 |
2.6609 |
| 3.4257 |
5.4940 |
5.6522 |
| H12 |
4.4676 |
4.3917 |
3.2330 |
1.0894 |
2.2986 |
3.3782 |
3.3633 |
2.2076 |
5.4960 |
5.3851 |
3.4257 |
| 2.7193 |
4.3978 |
| H13 |
4.6976 |
5.4382 |
4.8217 |
2.2950 |
1.0885 |
2.1917 |
3.3423 |
3.3470 |
5.3851 |
6.5255 |
5.4940 |
2.7193 |
| 2.6609 |
| H14 |
3.2279 |
4.5413 |
4.6425 |
3.4054 |
2.1950 |
1.0871 |
2.2975 |
3.4318 |
3.4257 |
5.4940 |
5.6522 |
4.3978 |
2.6609 |
|
Maximum atom distance is 6.5255Å
between atoms H10 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
109.832 |
|
C1 |
C7 |
C6 |
144.126 |
|
C1 |
C7 |
C8 |
108.353 |
|
C2 |
C1 |
C7 |
107.650 |
|
C2 |
C3 |
C8 |
106.645 |
|
C3 |
C8 |
C4 |
144.126 |
|
C3 |
C8 |
C7 |
107.520 |
|
C4 |
C5 |
C6 |
109.832 |
|
C4 |
C8 |
C7 |
108.353 |
|
C5 |
C4 |
C8 |
107.650 |
|
C5 |
C6 |
C7 |
106.645 |
|
C6 |
C7 |
C8 |
107.520 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
123.786 |
|
C2 |
C1 |
H9 |
124.061 |
|
C2 |
C3 |
H11 |
126.851 |
|
C3 |
C2 |
H10 |
126.382 |
|
C4 |
C5 |
H13 |
123.786 |
|
C5 |
C4 |
H12 |
124.061 |
|
C5 |
C6 |
H14 |
126.851 |
|
C6 |
C5 |
H13 |
126.382 |
|
C7 |
C1 |
H9 |
128.289 |
|
C7 |
C6 |
H14 |
126.504 |
|
C8 |
C3 |
H11 |
126.504 |
|
C8 |
C4 |
H12 |
128.289 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.