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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-pVDZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
-2.4990 |
|
-2.4990 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
2.7054 |
|
2.7054 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2655 |
-1.9081 |
|
-1.9081 |
1.2655 |
0.0000 |
| C4 |
0.0000 |
-1.2655 |
-1.9081 |
|
-1.9081 |
-1.2655 |
0.0000 |
| C5 |
0.0000 |
1.5933 |
-0.5506 |
|
-0.5506 |
1.5933 |
0.0000 |
| C6 |
0.0000 |
-1.5933 |
-0.5506 |
|
-0.5506 |
-1.5933 |
0.0000 |
| C7 |
0.0000 |
0.7459 |
0.5525 |
|
0.5525 |
0.7459 |
0.0000 |
| C8 |
0.0000 |
-0.7459 |
0.5525 |
|
0.5525 |
-0.7459 |
0.0000 |
| C9 |
0.0000 |
1.1489 |
1.8986 |
|
1.8986 |
1.1489 |
0.0000 |
| C10 |
0.0000 |
-1.1489 |
1.8986 |
|
1.8986 |
-1.1489 |
0.0000 |
| H11 |
0.0000 |
0.0000 |
-3.5919 |
|
-3.5919 |
0.0000 |
0.0000 |
| H12 |
0.0000 |
0.0000 |
3.7946 |
|
3.7946 |
0.0000 |
0.0000 |
| H13 |
0.0000 |
2.1097 |
-2.6000 |
|
-2.6000 |
2.1097 |
0.0000 |
| H14 |
0.0000 |
-2.1097 |
-2.6000 |
|
-2.6000 |
-2.1097 |
0.0000 |
| H15 |
0.0000 |
2.6620 |
-0.3180 |
|
-0.3180 |
2.6620 |
0.0000 |
| H16 |
0.0000 |
-2.6620 |
-0.3180 |
|
-0.3180 |
-2.6620 |
0.0000 |
| H17 |
0.0000 |
2.1804 |
2.2436 |
|
2.2436 |
2.1804 |
0.0000 |
| H18 |
0.0000 |
-2.1804 |
2.2436 |
|
2.2436 |
-2.1804 |
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 |
| 5.2044 |
1.3967 |
1.3967 |
2.5169 |
2.5169 |
3.1413 |
3.1413 |
4.5452 |
4.5452 |
1.0929 |
6.2936 |
2.1121 |
2.1121 |
3.4413 |
3.4413 |
5.2198 |
5.2198 |
| C2 |
5.2044 |
| 4.7839 |
4.7839 |
3.6249 |
3.6249 |
2.2784 |
2.2784 |
1.4039 |
1.4039 |
6.2973 |
1.0892 |
5.7095 |
5.7095 |
4.0283 |
4.0283 |
2.2288 |
2.2288 |
| C3 |
1.3967 |
4.7839 |
| 2.5310 |
1.3965 |
3.1647 |
2.5149 |
3.1781 |
3.8085 |
4.5079 |
2.1063 |
5.8414 |
1.0915 |
3.4454 |
2.1163 |
4.2372 |
4.2513 |
5.3954 |
| C4 |
1.3967 |
4.7839 |
2.5310 |
| 3.1647 |
1.3965 |
3.1781 |
2.5149 |
4.5079 |
3.8085 |
2.1063 |
5.8414 |
3.4454 |
1.0915 |
4.2372 |
2.1163 |
5.3954 |
4.2513 |
| C5 |
2.5169 |
3.6249 |
1.3965 |
3.1647 |
| 3.1865 |
1.3910 |
2.5862 |
2.4892 |
3.6767 |
3.4334 |
4.6281 |
2.1135 |
4.2323 |
1.0937 |
4.2616 |
2.8552 |
4.6955 |
| C6 |
2.5169 |
3.6249 |
3.1647 |
1.3965 |
3.1865 |
| 2.5862 |
1.3910 |
3.6767 |
2.4892 |
3.4334 |
4.6281 |
4.2323 |
2.1135 |
4.2616 |
1.0937 |
4.6955 |
2.8552 |
| C7 |
3.1413 |
2.2784 |
2.5149 |
3.1781 |
1.3910 |
2.5862 |
|
1.4917 |
1.4052 |
2.3243 |
4.2110 |
3.3268 |
3.4349 |
4.2535 |
2.1046 |
3.5173 |
2.2176 |
3.3798 |
| C8 |
3.1413 |
2.2784 |
3.1781 |
2.5149 |
2.5862 |
1.3910 |
1.4917 |
| 2.3243 |
1.4052 |
4.2110 |
3.3268 |
4.2535 |
3.4349 |
3.5173 |
2.1046 |
3.3798 |
2.2176 |
| C9 |
4.5452 |
1.4039 |
3.8085 |
4.5079 |
2.4892 |
3.6767 |
1.4052 |
2.3243 |
| 2.2979 |
5.6094 |
2.2169 |
4.6001 |
5.5549 |
2.6838 |
4.4087 |
1.0876 |
3.3472 |
| C10 |
4.5452 |
1.4039 |
4.5079 |
3.8085 |
3.6767 |
2.4892 |
2.3243 |
1.4052 |
2.2979 |
| 5.6094 |
2.2169 |
5.5549 |
4.6001 |
4.4087 |
2.6838 |
3.3472 |
1.0876 |
| H11 |
1.0929 |
6.2973 |
2.1063 |
2.1063 |
3.4334 |
3.4334 |
4.2110 |
4.2110 |
5.6094 |
5.6094 |
| 7.3865 |
2.3313 |
2.3313 |
4.2195 |
4.2195 |
6.2295 |
6.2295 |
| H12 |
6.2936 |
1.0892 |
5.8414 |
5.8414 |
4.6281 |
4.6281 |
3.3268 |
3.3268 |
2.2169 |
2.2169 |
7.3865 |
| 6.7336 |
6.7336 |
4.8989 |
4.8989 |
2.6758 |
2.6758 |
| H13 |
2.1121 |
5.7095 |
1.0915 |
3.4454 |
2.1135 |
4.2323 |
3.4349 |
4.2535 |
4.6001 |
5.5549 |
2.3313 |
6.7336 |
| 4.2195 |
2.3479 |
5.2893 |
4.8441 |
6.4703 |
| H14 |
2.1121 |
5.7095 |
3.4454 |
1.0915 |
4.2323 |
2.1135 |
4.2535 |
3.4349 |
5.5549 |
4.6001 |
2.3313 |
6.7336 |
4.2195 |
| 5.2893 |
2.3479 |
6.4703 |
4.8441 |
| H15 |
3.4413 |
4.0283 |
2.1163 |
4.2372 |
1.0937 |
4.2616 |
2.1046 |
3.5173 |
2.6838 |
4.4087 |
4.2195 |
4.8989 |
2.3479 |
5.2893 |
| 5.3239 |
2.6065 |
5.4782 |
| H16 |
3.4413 |
4.0283 |
4.2372 |
2.1163 |
4.2616 |
1.0937 |
3.5173 |
2.1046 |
4.4087 |
2.6838 |
4.2195 |
4.8989 |
5.2893 |
2.3479 |
5.3239 |
| 5.4782 |
2.6065 |
| H17 |
5.2198 |
2.2288 |
4.2513 |
5.3954 |
2.8552 |
4.6955 |
2.2176 |
3.3798 |
1.0876 |
3.3472 |
6.2295 |
2.6758 |
4.8441 |
6.4703 |
2.6065 |
5.4782 |
| 4.3608 |
| H18 |
5.2198 |
2.2288 |
5.3954 |
4.2513 |
4.6955 |
2.8552 |
3.3798 |
2.2176 |
3.3472 |
1.0876 |
6.2295 |
2.6758 |
6.4703 |
4.8441 |
5.4782 |
2.6065 |
4.3608 |
|
Maximum atom distance is 7.3865Å
between atoms H11 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C5 |
128.600 |
|
C1 |
C4 |
C6 |
128.600 |
|
C2 |
C9 |
C7 |
108.406 |
|
C2 |
C10 |
C8 |
108.406 |
|
C3 |
C1 |
C4 |
129.944 |
|
C3 |
C5 |
C7 |
128.896 |
|
C4 |
C6 |
C8 |
128.896 |
|
C5 |
C7 |
C8 |
127.532 |
|
C5 |
C7 |
C9 |
125.799 |
|
C6 |
C8 |
C7 |
127.532 |
|
C6 |
C8 |
C10 |
125.799 |
|
C7 |
C8 |
C10 |
106.670 |
|
C8 |
C7 |
C9 |
106.670 |
|
C9 |
C2 |
C10 |
109.849 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H13 |
115.635 |
|
C1 |
C4 |
H14 |
115.635 |
|
C2 |
C9 |
H17 |
126.433 |
|
C2 |
C10 |
H18 |
126.433 |
|
C3 |
C1 |
H11 |
115.028 |
|
C3 |
C5 |
H15 |
115.849 |
|
C4 |
C1 |
H11 |
115.028 |
|
C4 |
C6 |
H16 |
115.849 |
|
C5 |
C3 |
H13 |
115.764 |
|
C6 |
C4 |
H14 |
115.764 |
|
C7 |
C5 |
H15 |
115.255 |
|
C7 |
C9 |
H17 |
125.161 |
|
C8 |
C6 |
H16 |
115.255 |
|
C8 |
C10 |
H18 |
125.161 |
|
C9 |
C2 |
H12 |
125.075 |
|
C10 |
C2 |
H12 |
125.075 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.