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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
BLYP/6-31G
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.3617 |
1.1091 |
0.0000 |
|
-1.2407 |
-1.2429 |
0.0000 |
| C2 |
2.1945 |
-0.1606 |
0.0000 |
|
-2.1994 |
-0.0653 |
0.0000 |
| C3 |
1.3617 |
-1.2510 |
0.0000 |
|
-1.4828 |
1.1047 |
0.0000 |
| C4 |
-1.3617 |
-1.1091 |
0.0000 |
|
1.2407 |
1.2429 |
0.0000 |
| C5 |
-2.1945 |
0.1606 |
0.0000 |
|
2.1994 |
0.0653 |
0.0000 |
| C6 |
-1.3617 |
1.2510 |
0.0000 |
|
1.4828 |
-1.1047 |
0.0000 |
| C7 |
0.0423 |
0.7419 |
0.0000 |
|
0.0340 |
-0.7423 |
0.0000 |
| C8 |
-0.0423 |
-0.7419 |
0.0000 |
|
-0.0340 |
0.7423 |
0.0000 |
| H9 |
1.7884 |
2.1123 |
0.0000 |
|
-1.5623 |
-2.2846 |
0.0000 |
| H10 |
3.2839 |
-0.1684 |
0.0000 |
|
-3.2839 |
-0.1693 |
0.0000 |
| H11 |
1.6589 |
-2.2976 |
0.0000 |
|
-1.8858 |
2.1154 |
0.0000 |
| H12 |
-1.7884 |
-2.1123 |
0.0000 |
|
1.5623 |
2.2846 |
0.0000 |
| H13 |
-3.2839 |
0.1684 |
0.0000 |
|
3.2839 |
0.1693 |
0.0000 |
| H14 |
-1.6589 |
2.2976 |
0.0000 |
|
1.8858 |
-2.1154 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.5185 |
2.3601 |
3.5124 |
3.6805 |
2.7270 |
1.3696 |
2.3232 |
1.0902 |
2.3080 |
3.4197 |
4.5056 |
4.7399 |
3.2460 |
| C2 |
1.5185 |
|
1.3720 |
3.6805 |
4.4007 |
3.8261 |
2.3338 |
2.3111 |
2.3089 |
1.0895 |
2.2031 |
4.4354 |
5.4883 |
4.5707 |
| C3 |
2.3601 |
1.3720 |
| 2.7270 |
3.8261 |
3.6981 |
2.3900 |
1.4934 |
3.3902 |
2.2061 |
1.0881 |
3.2657 |
4.8576 |
4.6601 |
| C4 |
3.5124 |
3.6805 |
2.7270 |
|
1.5185 |
2.3601 |
2.3232 |
1.3696 |
4.5056 |
4.7399 |
3.2460 |
1.0902 |
2.3080 |
3.4197 |
| C5 |
3.6805 |
4.4007 |
3.8261 |
1.5185 |
|
1.3720 |
2.3111 |
2.3338 |
4.4354 |
5.4883 |
4.5707 |
2.3089 |
1.0895 |
2.2031 |
| C6 |
2.7270 |
3.8261 |
3.6981 |
2.3601 |
1.3720 |
|
1.4934 |
2.3900 |
3.2657 |
4.8576 |
4.6601 |
3.3902 |
2.2061 |
1.0881 |
| C7 |
1.3696 |
2.3338 |
2.3900 |
2.3232 |
2.3111 |
1.4934 |
|
1.4862 |
2.2197 |
3.3671 |
3.4427 |
3.3908 |
3.3753 |
2.3053 |
| C8 |
2.3232 |
2.3111 |
1.4934 |
1.3696 |
2.3338 |
2.3900 |
1.4862 |
| 3.3908 |
3.3753 |
2.3053 |
2.2197 |
3.3671 |
3.4427 |
| H9 |
1.0902 |
2.3089 |
3.3902 |
4.5056 |
4.4354 |
3.2657 |
2.2197 |
3.3908 |
| 2.7273 |
4.4118 |
5.5355 |
5.4321 |
3.4523 |
| H10 |
2.3080 |
1.0895 |
2.2061 |
4.7399 |
5.4883 |
4.8576 |
3.3671 |
3.3753 |
2.7273 |
| 2.6785 |
5.4321 |
6.5765 |
5.5239 |
| H11 |
3.4197 |
2.2031 |
1.0881 |
3.2460 |
4.5707 |
4.6601 |
3.4427 |
2.3053 |
4.4118 |
2.6785 |
| 3.4523 |
5.5239 |
5.6678 |
| H12 |
4.5056 |
4.4354 |
3.2657 |
1.0902 |
2.3089 |
3.3902 |
3.3908 |
2.2197 |
5.5355 |
5.4321 |
3.4523 |
| 2.7273 |
4.4118 |
| H13 |
4.7399 |
5.4883 |
4.8576 |
2.3080 |
1.0895 |
2.2061 |
3.3753 |
3.3671 |
5.4321 |
6.5765 |
5.5239 |
2.7273 |
| 2.6785 |
| H14 |
3.2460 |
4.5707 |
4.6601 |
3.4197 |
2.2031 |
1.0881 |
2.3053 |
3.4427 |
3.4523 |
5.5239 |
5.6678 |
4.4118 |
2.6785 |
|
Maximum atom distance is 6.5765Å
between atoms H10 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
109.365 |
|
C1 |
C7 |
C6 |
144.516 |
|
C1 |
C7 |
C8 |
108.813 |
|
C2 |
C1 |
C7 |
107.709 |
|
C2 |
C3 |
C8 |
107.442 |
|
C3 |
C8 |
C4 |
144.516 |
|
C3 |
C8 |
C7 |
106.671 |
|
C4 |
C5 |
C6 |
109.365 |
|
C4 |
C8 |
C7 |
108.813 |
|
C5 |
C4 |
C8 |
107.709 |
|
C5 |
C6 |
C7 |
107.442 |
|
C6 |
C7 |
C8 |
106.671 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
123.673 |
|
C2 |
C1 |
H9 |
123.694 |
|
C2 |
C3 |
H11 |
126.774 |
|
C3 |
C2 |
H10 |
126.962 |
|
C4 |
C5 |
H13 |
123.673 |
|
C5 |
C4 |
H12 |
123.694 |
|
C5 |
C6 |
H14 |
126.774 |
|
C6 |
C5 |
H13 |
126.962 |
|
C7 |
C1 |
H9 |
128.597 |
|
C7 |
C6 |
H14 |
125.785 |
|
C8 |
C3 |
H11 |
125.785 |
|
C8 |
C4 |
H12 |
128.597 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.