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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/6-311G**
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.3543 |
1.0966 |
0.0000 |
|
-1.2357 |
-1.2287 |
0.0000 |
| C2 |
2.1823 |
-0.1684 |
0.0000 |
|
-2.1881 |
-0.0546 |
0.0000 |
| C3 |
1.3543 |
-1.2488 |
0.0000 |
|
-1.4743 |
1.1045 |
0.0000 |
| C4 |
-1.3543 |
-1.0966 |
0.0000 |
|
1.2357 |
1.2287 |
0.0000 |
| C5 |
-2.1823 |
0.1684 |
0.0000 |
|
2.1881 |
0.0546 |
0.0000 |
| C6 |
-1.3543 |
1.2488 |
0.0000 |
|
1.4743 |
-1.1045 |
0.0000 |
| C7 |
0.0422 |
0.7364 |
0.0000 |
|
0.0330 |
-0.7369 |
0.0000 |
| C8 |
-0.0422 |
-0.7364 |
0.0000 |
|
-0.0330 |
0.7369 |
0.0000 |
| H9 |
1.7800 |
2.0988 |
0.0000 |
|
-1.5572 |
-2.2690 |
0.0000 |
| H10 |
3.2702 |
-0.1806 |
0.0000 |
|
-3.2716 |
-0.1531 |
0.0000 |
| H11 |
1.6499 |
-2.2942 |
0.0000 |
|
-1.8748 |
2.1144 |
0.0000 |
| H12 |
-1.7800 |
-2.0988 |
0.0000 |
|
1.5572 |
2.2690 |
0.0000 |
| H13 |
-3.2702 |
0.1806 |
0.0000 |
|
3.2716 |
0.1531 |
0.0000 |
| H14 |
-1.6499 |
2.2942 |
0.0000 |
|
1.8748 |
-2.1144 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.5119 |
2.3453 |
3.4852 |
3.6564 |
2.7128 |
1.3607 |
2.3043 |
1.0888 |
2.3026 |
3.4036 |
4.4759 |
4.7143 |
3.2341 |
| C2 |
1.5119 |
|
1.3612 |
3.6564 |
4.3776 |
3.8100 |
2.3235 |
2.2959 |
2.3026 |
1.0879 |
2.1915 |
4.4075 |
5.4636 |
4.5552 |
| C3 |
2.3453 |
1.3612 |
| 2.7128 |
3.8100 |
3.6843 |
2.3796 |
1.4875 |
3.3745 |
2.1935 |
1.0864 |
3.2475 |
4.8403 |
4.6452 |
| C4 |
3.4852 |
3.6564 |
2.7128 |
|
1.5119 |
2.3453 |
2.3043 |
1.3607 |
4.4759 |
4.7143 |
3.2341 |
1.0888 |
2.3026 |
3.4036 |
| C5 |
3.6564 |
4.3776 |
3.8100 |
1.5119 |
|
1.3612 |
2.2959 |
2.3235 |
4.4075 |
5.4636 |
4.5552 |
2.3026 |
1.0879 |
2.1915 |
| C6 |
2.7128 |
3.8100 |
3.6843 |
2.3453 |
1.3612 |
|
1.4875 |
2.3796 |
3.2475 |
4.8403 |
4.6452 |
3.3745 |
2.1935 |
1.0864 |
| C7 |
1.3607 |
2.3235 |
2.3796 |
2.3043 |
2.2959 |
1.4875 |
|
1.4752 |
2.2082 |
3.3557 |
3.4306 |
3.3702 |
3.3587 |
2.3000 |
| C8 |
2.3043 |
2.2959 |
1.4875 |
1.3607 |
2.3235 |
2.3796 |
1.4752 |
| 3.3702 |
3.3587 |
2.3000 |
2.2082 |
3.3557 |
3.4306 |
| H9 |
1.0888 |
2.3026 |
3.3745 |
4.4759 |
4.4075 |
3.2475 |
2.2082 |
3.3702 |
| 2.7233 |
4.3949 |
5.5039 |
5.4022 |
3.4355 |
| H10 |
2.3026 |
1.0879 |
2.1935 |
4.7143 |
5.4636 |
4.8403 |
3.3557 |
3.3587 |
2.7233 |
| 2.6632 |
5.4022 |
6.5503 |
5.5075 |
| H11 |
3.4036 |
2.1915 |
1.0864 |
3.2341 |
4.5552 |
4.6452 |
3.4306 |
2.3000 |
4.3949 |
2.6632 |
| 3.4355 |
5.5075 |
5.6518 |
| H12 |
4.4759 |
4.4075 |
3.2475 |
1.0888 |
2.3026 |
3.3745 |
3.3702 |
2.2082 |
5.5039 |
5.4022 |
3.4355 |
| 2.7233 |
4.3949 |
| H13 |
4.7143 |
5.4636 |
4.8403 |
2.3026 |
1.0879 |
2.1935 |
3.3587 |
3.3557 |
5.4022 |
6.5503 |
5.5075 |
2.7233 |
| 2.6632 |
| H14 |
3.2341 |
4.5552 |
4.6452 |
3.4036 |
2.1915 |
1.0864 |
2.3000 |
3.4306 |
3.4355 |
5.5075 |
5.6518 |
4.3949 |
2.6632 |
|
Maximum atom distance is 6.5503Å
between atoms H10 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
109.325 |
|
C1 |
C7 |
C6 |
144.500 |
|
C1 |
C7 |
C8 |
108.629 |
|
C2 |
C1 |
C7 |
107.857 |
|
C2 |
C3 |
C8 |
107.318 |
|
C3 |
C8 |
C4 |
144.500 |
|
C3 |
C8 |
C7 |
106.871 |
|
C4 |
C5 |
C6 |
109.325 |
|
C4 |
C8 |
C7 |
108.629 |
|
C5 |
C4 |
C8 |
107.857 |
|
C5 |
C6 |
C7 |
107.318 |
|
C6 |
C7 |
C8 |
106.871 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
123.853 |
|
C2 |
C1 |
H9 |
123.778 |
|
C2 |
C3 |
H11 |
126.743 |
|
C3 |
C2 |
H10 |
126.822 |
|
C4 |
C5 |
H13 |
123.853 |
|
C5 |
C4 |
H12 |
123.778 |
|
C5 |
C6 |
H14 |
126.743 |
|
C6 |
C5 |
H13 |
126.822 |
|
C7 |
C1 |
H9 |
128.365 |
|
C7 |
C6 |
H14 |
125.939 |
|
C8 |
C3 |
H11 |
125.939 |
|
C8 |
C4 |
H12 |
128.365 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.