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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
HF/6-311G**
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.3334 |
1.0732 |
0.0000 |
|
-1.1847 |
-1.2354 |
0.0000 |
| C2 |
2.1432 |
-0.1944 |
0.0000 |
|
-2.1505 |
-0.0822 |
0.0000 |
| C3 |
1.3334 |
-1.2524 |
0.0000 |
|
-1.4831 |
1.0710 |
0.0000 |
| C4 |
-1.3334 |
-1.0732 |
0.0000 |
|
1.1847 |
1.2354 |
0.0000 |
| C5 |
-2.1432 |
0.1944 |
0.0000 |
|
2.1505 |
0.0822 |
0.0000 |
| C6 |
-1.3334 |
1.2524 |
0.0000 |
|
1.4831 |
-1.0710 |
0.0000 |
| C7 |
0.0490 |
0.7301 |
0.0000 |
|
0.0451 |
-0.7303 |
0.0000 |
| C8 |
-0.0490 |
-0.7301 |
0.0000 |
|
-0.0451 |
0.7303 |
0.0000 |
| H9 |
1.7600 |
2.0587 |
0.0000 |
|
-1.4813 |
-2.2675 |
0.0000 |
| H10 |
3.2164 |
-0.2160 |
0.0000 |
|
-3.2175 |
-0.1985 |
0.0000 |
| H11 |
1.6232 |
-2.2843 |
0.0000 |
|
-1.9028 |
2.0572 |
0.0000 |
| H12 |
-1.7600 |
-2.0587 |
0.0000 |
|
1.4813 |
2.2675 |
0.0000 |
| H13 |
-3.2164 |
0.2160 |
0.0000 |
|
3.2175 |
0.1985 |
0.0000 |
| H14 |
-1.6232 |
2.2843 |
0.0000 |
|
1.9028 |
-2.0572 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.5042 |
2.3256 |
3.4233 |
3.5860 |
2.6729 |
1.3295 |
2.2721 |
1.0739 |
2.2820 |
3.3700 |
4.4020 |
4.6299 |
3.1950 |
| C2 |
1.5042 |
|
1.3323 |
3.5860 |
4.3041 |
3.7657 |
2.2892 |
2.2567 |
2.2855 |
1.0734 |
2.1536 |
4.3256 |
5.3753 |
4.5089 |
| C3 |
2.3256 |
1.3323 |
| 2.6729 |
3.7657 |
3.6587 |
2.3622 |
1.4778 |
3.3385 |
2.1494 |
1.0718 |
3.1968 |
4.7809 |
4.6098 |
| C4 |
3.4233 |
3.5860 |
2.6729 |
|
1.5042 |
2.3256 |
2.2721 |
1.3295 |
4.4020 |
4.6299 |
3.1950 |
1.0739 |
2.2820 |
3.3700 |
| C5 |
3.5860 |
4.3041 |
3.7657 |
1.5042 |
|
1.3323 |
2.2567 |
2.2892 |
4.3256 |
5.3753 |
4.5089 |
2.2855 |
1.0734 |
2.1536 |
| C6 |
2.6729 |
3.7657 |
3.6587 |
2.3256 |
1.3323 |
|
1.4778 |
2.3622 |
3.1968 |
4.7809 |
4.6098 |
3.3385 |
2.1494 |
1.0718 |
| C7 |
1.3295 |
2.2892 |
2.3622 |
2.2721 |
2.2567 |
1.4778 |
|
1.4634 |
2.1663 |
3.3057 |
3.4007 |
3.3241 |
3.3056 |
2.2829 |
| C8 |
2.2721 |
2.2567 |
1.4778 |
1.3295 |
2.2892 |
2.3622 |
1.4634 |
| 3.3241 |
3.3056 |
2.2829 |
2.1663 |
3.3057 |
3.4007 |
| H9 |
1.0739 |
2.2855 |
3.3385 |
4.4020 |
4.3256 |
3.1968 |
2.1663 |
3.3241 |
| 2.7010 |
4.3452 |
5.4170 |
5.3066 |
3.3907 |
| H10 |
2.2820 |
1.0734 |
2.1494 |
4.6299 |
5.3753 |
4.7809 |
3.3057 |
3.3056 |
2.7010 |
| 2.6109 |
5.3066 |
6.4473 |
5.4473 |
| H11 |
3.3700 |
2.1536 |
1.0718 |
3.1950 |
4.5089 |
4.6098 |
3.4007 |
2.2829 |
4.3452 |
2.6109 |
| 3.3907 |
5.4473 |
5.6046 |
| H12 |
4.4020 |
4.3256 |
3.1968 |
1.0739 |
2.2855 |
3.3385 |
3.3241 |
2.1663 |
5.4170 |
5.3066 |
3.3907 |
| 2.7010 |
4.3452 |
| H13 |
4.6299 |
5.3753 |
4.7809 |
2.2820 |
1.0734 |
2.1494 |
3.3056 |
3.3057 |
5.3066 |
6.4473 |
5.4473 |
2.7010 |
| 2.6109 |
| H14 |
3.1950 |
4.5089 |
4.6098 |
3.3700 |
2.1536 |
1.0718 |
2.2829 |
3.4007 |
3.3907 |
5.4473 |
5.6046 |
4.3452 |
2.6109 |
|
Maximum atom distance is 6.4473Å
between atoms H10 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
109.996 |
|
C1 |
C7 |
C6 |
144.345 |
|
C1 |
C7 |
C8 |
108.792 |
|
C2 |
C1 |
C7 |
107.617 |
|
C2 |
C3 |
C8 |
106.732 |
|
C3 |
C8 |
C4 |
144.345 |
|
C3 |
C8 |
C7 |
106.862 |
|
C4 |
C5 |
C6 |
109.996 |
|
C4 |
C8 |
C7 |
108.792 |
|
C5 |
C4 |
C8 |
107.617 |
|
C5 |
C6 |
C7 |
106.732 |
|
C6 |
C7 |
C8 |
106.862 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
123.722 |
|
C2 |
C1 |
H9 |
124.024 |
|
C2 |
C3 |
H11 |
126.886 |
|
C3 |
C2 |
H10 |
126.282 |
|
C4 |
C5 |
H13 |
123.722 |
|
C5 |
C4 |
H12 |
124.024 |
|
C5 |
C6 |
H14 |
126.886 |
|
C6 |
C5 |
H13 |
126.282 |
|
C7 |
C1 |
H9 |
128.359 |
|
C7 |
C6 |
H14 |
126.382 |
|
C8 |
C3 |
H11 |
126.382 |
|
C8 |
C4 |
H12 |
128.359 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.