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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for C10H8 (Azulene)
1A1 C2V
1910171554
InChI=1S/C10H8/c1-2-5-9-7-4-8-10(9)6-3-1/h1-8H INChIKey=CUFNKYGDVFVPHO-UHFFFAOYSA-N
HSEh1PBE/aug-cc-pVTZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
-2.4871 |
|
-2.4871 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
2.6919 |
|
2.6919 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2587 |
-1.8990 |
|
-1.8990 |
1.2587 |
0.0000 |
| C4 |
0.0000 |
-1.2587 |
-1.8990 |
|
-1.8990 |
-1.2587 |
0.0000 |
| C5 |
0.0000 |
1.5851 |
-0.5484 |
|
-0.5484 |
1.5851 |
0.0000 |
| C6 |
0.0000 |
-1.5851 |
-0.5484 |
|
-0.5484 |
-1.5851 |
0.0000 |
| C7 |
0.0000 |
0.7437 |
0.5502 |
|
0.5502 |
0.7437 |
0.0000 |
| C8 |
0.0000 |
-0.7437 |
0.5502 |
|
0.5502 |
-0.7437 |
0.0000 |
| C9 |
0.0000 |
1.1434 |
1.8898 |
|
1.8898 |
1.1434 |
0.0000 |
| C10 |
0.0000 |
-1.1434 |
1.8898 |
|
1.8898 |
-1.1434 |
0.0000 |
| H11 |
0.0000 |
0.0000 |
-3.5726 |
|
-3.5726 |
0.0000 |
0.0000 |
| H12 |
0.0000 |
0.0000 |
3.7733 |
|
3.7733 |
0.0000 |
0.0000 |
| H13 |
0.0000 |
2.0974 |
-2.5860 |
|
-2.5860 |
2.0974 |
0.0000 |
| H14 |
0.0000 |
-2.0974 |
-2.5860 |
|
-2.5860 |
-2.0974 |
0.0000 |
| H15 |
0.0000 |
2.6471 |
-0.3182 |
|
-0.3182 |
2.6471 |
0.0000 |
| H16 |
0.0000 |
-2.6471 |
-0.3182 |
|
-0.3182 |
-2.6471 |
0.0000 |
| H17 |
0.0000 |
2.1674 |
2.2332 |
|
2.2332 |
2.1674 |
0.0000 |
| H18 |
0.0000 |
-2.1674 |
2.2332 |
|
2.2332 |
-2.1674 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
C9 |
C10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
| 5.1790 |
1.3894 |
1.3894 |
2.5042 |
2.5042 |
3.1270 |
3.1270 |
4.5237 |
4.5237 |
1.0855 |
6.2603 |
2.0997 |
2.0997 |
3.4221 |
3.4221 |
5.1941 |
5.1941 |
| C2 |
5.1790 |
| 4.7603 |
4.7603 |
3.6072 |
3.6072 |
2.2671 |
2.2671 |
1.3967 |
1.3967 |
6.2645 |
1.0814 |
5.6794 |
5.6794 |
4.0085 |
4.0085 |
2.2154 |
2.2154 |
| C3 |
1.3894 |
4.7603 |
| 2.5175 |
1.3895 |
3.1482 |
2.5027 |
3.1636 |
3.7905 |
4.4861 |
2.0941 |
5.8102 |
1.0842 |
3.4258 |
2.1039 |
4.2136 |
4.2309 |
5.3678 |
| C4 |
1.3894 |
4.7603 |
2.5175 |
| 3.1482 |
1.3895 |
3.1636 |
2.5027 |
4.4861 |
3.7905 |
2.0941 |
5.8102 |
3.4258 |
1.0842 |
4.2136 |
2.1039 |
5.3678 |
4.2309 |
| C5 |
2.5042 |
3.6072 |
1.3895 |
3.1482 |
| 3.1701 |
1.3837 |
2.5749 |
2.4778 |
3.6591 |
3.4144 |
4.6031 |
2.1011 |
4.2086 |
1.0867 |
4.2384 |
2.8419 |
4.6710 |
| C6 |
2.5042 |
3.6072 |
3.1482 |
1.3895 |
3.1701 |
| 2.5749 |
1.3837 |
3.6591 |
2.4778 |
3.4144 |
4.6031 |
4.2086 |
2.1011 |
4.2384 |
1.0867 |
4.6710 |
2.8419 |
| C7 |
3.1270 |
2.2671 |
2.5027 |
3.1636 |
1.3837 |
2.5749 |
|
1.4874 |
1.3979 |
2.3142 |
4.1893 |
3.3077 |
3.4159 |
4.2318 |
2.0921 |
3.5002 |
2.2044 |
3.3626 |
| C8 |
3.1270 |
2.2671 |
3.1636 |
2.5027 |
2.5749 |
1.3837 |
1.4874 |
| 2.3142 |
1.3979 |
4.1893 |
3.3077 |
4.2318 |
3.4159 |
3.5002 |
2.0921 |
3.3626 |
2.2044 |
| C9 |
4.5237 |
1.3967 |
3.7905 |
4.4861 |
2.4778 |
3.6591 |
1.3979 |
2.3142 |
| 2.2868 |
5.5808 |
2.2034 |
4.5763 |
5.5259 |
2.6714 |
4.3867 |
1.0800 |
3.3286 |
| C10 |
4.5237 |
1.3967 |
4.4861 |
3.7905 |
3.6591 |
2.4778 |
2.3142 |
1.3979 |
2.2868 |
| 5.5808 |
2.2034 |
5.5259 |
4.5763 |
4.3867 |
2.6714 |
3.3286 |
1.0800 |
| H11 |
1.0855 |
6.2645 |
2.0941 |
2.0941 |
3.4144 |
3.4144 |
4.1893 |
4.1893 |
5.5808 |
5.5808 |
| 7.3459 |
2.3179 |
2.3179 |
4.1950 |
4.1950 |
6.1972 |
6.1972 |
| H12 |
6.2603 |
1.0814 |
5.8102 |
5.8102 |
4.6031 |
4.6031 |
3.3077 |
3.3077 |
2.2034 |
2.2034 |
7.3459 |
| 6.6962 |
6.6962 |
4.8731 |
4.8731 |
2.6589 |
2.6589 |
| H13 |
2.0997 |
5.6794 |
1.0842 |
3.4258 |
2.1011 |
4.2086 |
3.4159 |
4.2318 |
4.5763 |
5.5259 |
2.3179 |
6.6962 |
| 4.1948 |
2.3335 |
5.2586 |
4.8197 |
6.4353 |
| H14 |
2.0997 |
5.6794 |
3.4258 |
1.0842 |
4.2086 |
2.1011 |
4.2318 |
3.4159 |
5.5259 |
4.5763 |
2.3179 |
6.6962 |
4.1948 |
| 5.2586 |
2.3335 |
6.4353 |
4.8197 |
| H15 |
3.4221 |
4.0085 |
2.1039 |
4.2136 |
1.0867 |
4.2384 |
2.0921 |
3.5002 |
2.6714 |
4.3867 |
4.1950 |
4.8731 |
2.3335 |
5.2586 |
| 5.2941 |
2.5961 |
5.4488 |
| H16 |
3.4221 |
4.0085 |
4.2136 |
2.1039 |
4.2384 |
1.0867 |
3.5002 |
2.0921 |
4.3867 |
2.6714 |
4.1950 |
4.8731 |
5.2586 |
2.3335 |
5.2941 |
| 5.4488 |
2.5961 |
| H17 |
5.1941 |
2.2154 |
4.2309 |
5.3678 |
2.8419 |
4.6710 |
2.2044 |
3.3626 |
1.0800 |
3.3286 |
6.1972 |
2.6589 |
4.8197 |
6.4353 |
2.5961 |
5.4488 |
| 4.3348 |
| H18 |
5.1941 |
2.2154 |
5.3678 |
4.2309 |
4.6710 |
2.8419 |
3.3626 |
2.2044 |
3.3286 |
1.0800 |
6.1972 |
2.6589 |
6.4353 |
4.8197 |
5.4488 |
2.5961 |
4.3348 |
|
Maximum atom distance is 7.3459Å
between atoms H11 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C5 |
128.626 |
|
C1 |
C4 |
C6 |
128.626 |
|
C2 |
C9 |
C7 |
108.435 |
|
C2 |
C10 |
C8 |
108.435 |
|
C3 |
C1 |
C4 |
129.914 |
|
C3 |
C5 |
C7 |
128.970 |
|
C4 |
C6 |
C8 |
128.970 |
|
C5 |
C7 |
C8 |
127.447 |
|
C5 |
C7 |
C9 |
125.938 |
|
C6 |
C8 |
C7 |
127.447 |
|
C6 |
C8 |
C10 |
125.938 |
|
C7 |
C8 |
C10 |
106.615 |
|
C8 |
C7 |
C9 |
106.615 |
|
C9 |
C2 |
C10 |
109.899 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H13 |
115.633 |
|
C1 |
C4 |
H14 |
115.633 |
|
C2 |
C9 |
H17 |
126.410 |
|
C2 |
C10 |
H18 |
126.410 |
|
C3 |
C1 |
H11 |
115.043 |
|
C3 |
C5 |
H15 |
115.811 |
|
C4 |
C1 |
H11 |
115.043 |
|
C4 |
C6 |
H16 |
115.811 |
|
C5 |
C3 |
H13 |
115.741 |
|
C6 |
C4 |
H14 |
115.741 |
|
C7 |
C5 |
H15 |
115.219 |
|
C7 |
C9 |
H17 |
125.154 |
|
C8 |
C6 |
H16 |
115.219 |
|
C8 |
C10 |
H18 |
125.154 |
|
C9 |
C2 |
H12 |
125.050 |
|
C10 |
C2 |
H12 |
125.050 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.