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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 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
CID/6-31G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
-2.4825 |
|
-2.4825 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
2.6846 |
|
2.6846 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2574 |
-1.8958 |
|
-1.8958 |
1.2574 |
0.0000 |
| C4 |
0.0000 |
-1.2574 |
-1.8958 |
|
-1.8958 |
-1.2574 |
0.0000 |
| C5 |
0.0000 |
1.5830 |
-0.5480 |
|
-0.5480 |
1.5830 |
0.0000 |
| C6 |
0.0000 |
-1.5830 |
-0.5480 |
|
-0.5480 |
-1.5830 |
0.0000 |
| C7 |
0.0000 |
0.7424 |
0.5508 |
|
0.5508 |
0.7424 |
0.0000 |
| C8 |
0.0000 |
-0.7424 |
0.5508 |
|
0.5508 |
-0.7424 |
0.0000 |
| C9 |
0.0000 |
1.1417 |
1.8869 |
|
1.8869 |
1.1417 |
0.0000 |
| C10 |
0.0000 |
-1.1417 |
1.8869 |
|
1.8869 |
-1.1417 |
0.0000 |
| H11 |
0.0000 |
0.0000 |
-3.5632 |
|
-3.5632 |
0.0000 |
0.0000 |
| H12 |
0.0000 |
0.0000 |
3.7619 |
|
3.7619 |
0.0000 |
0.0000 |
| H13 |
0.0000 |
2.0923 |
-2.5799 |
|
-2.5799 |
2.0923 |
0.0000 |
| H14 |
0.0000 |
-2.0923 |
-2.5799 |
|
-2.5799 |
-2.0923 |
0.0000 |
| H15 |
0.0000 |
2.6406 |
-0.3210 |
|
-0.3210 |
2.6406 |
0.0000 |
| H16 |
0.0000 |
-2.6406 |
-0.3210 |
|
-0.3210 |
-2.6406 |
0.0000 |
| H17 |
0.0000 |
2.1606 |
2.2322 |
|
2.2322 |
2.1606 |
0.0000 |
| H18 |
0.0000 |
-2.1606 |
2.2322 |
|
2.2322 |
-2.1606 |
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 |
| 5.1671 |
1.3876 |
1.3876 |
2.4996 |
2.4996 |
3.1228 |
3.1228 |
4.5160 |
4.5160 |
1.0807 |
6.2444 |
2.0946 |
2.0946 |
3.4124 |
3.4124 |
5.1862 |
5.1862 |
| C2 |
5.1671 |
| 4.7498 |
4.7498 |
3.5994 |
3.5994 |
2.2593 |
2.2593 |
1.3927 |
1.3927 |
6.2478 |
1.0773 |
5.6650 |
5.6650 |
4.0008 |
4.0008 |
2.2075 |
2.2075 |
| C3 |
1.3876 |
4.7498 |
| 2.5149 |
1.3865 |
3.1440 |
2.5001 |
3.1599 |
3.7844 |
4.4793 |
2.0884 |
5.7957 |
1.0794 |
3.4189 |
2.0959 |
4.2041 |
4.2256 |
5.3594 |
| C4 |
1.3876 |
4.7498 |
2.5149 |
| 3.1440 |
1.3865 |
3.1599 |
2.5001 |
4.4793 |
3.7844 |
2.0884 |
5.7957 |
3.4189 |
1.0794 |
4.2041 |
2.0959 |
5.3594 |
4.2256 |
| C5 |
2.4996 |
3.5994 |
1.3865 |
3.1440 |
| 3.1660 |
1.3834 |
2.5720 |
2.4746 |
3.6541 |
3.4055 |
4.5915 |
2.0947 |
4.1996 |
1.0816 |
4.2297 |
2.8396 |
4.6631 |
| C6 |
2.4996 |
3.5994 |
3.1440 |
1.3865 |
3.1660 |
| 2.5720 |
1.3834 |
3.6541 |
2.4746 |
3.4055 |
4.5915 |
4.1996 |
2.0947 |
4.2297 |
1.0816 |
4.6631 |
2.8396 |
| C7 |
3.1228 |
2.2593 |
2.5001 |
3.1599 |
1.3834 |
2.5720 |
|
1.4849 |
1.3945 |
2.3098 |
4.1804 |
3.2959 |
3.4093 |
4.2233 |
2.0888 |
3.4935 |
2.1997 |
3.3549 |
| C8 |
3.1228 |
2.2593 |
3.1599 |
2.5001 |
2.5720 |
1.3834 |
1.4849 |
| 2.3098 |
1.3945 |
4.1804 |
3.2959 |
4.2233 |
3.4093 |
3.4935 |
2.0888 |
3.3549 |
2.1997 |
| C9 |
4.5160 |
1.3927 |
3.7844 |
4.4793 |
2.4746 |
3.6541 |
1.3945 |
2.3098 |
| 2.2833 |
5.5684 |
2.1953 |
4.5668 |
5.5145 |
2.6686 |
4.3795 |
1.0759 |
3.3203 |
| C10 |
4.5160 |
1.3927 |
4.4793 |
3.7844 |
3.6541 |
2.4746 |
2.3098 |
1.3945 |
2.2833 |
| 5.5684 |
2.1953 |
5.5145 |
4.5668 |
4.3795 |
2.6686 |
3.3203 |
1.0759 |
| H11 |
1.0807 |
6.2478 |
2.0884 |
2.0884 |
3.4055 |
3.4055 |
4.1804 |
4.1804 |
5.5684 |
5.5684 |
| 7.3251 |
2.3119 |
2.3119 |
4.1814 |
4.1814 |
6.1851 |
6.1851 |
| H12 |
6.2444 |
1.0773 |
5.7957 |
5.7957 |
4.5915 |
4.5915 |
3.2959 |
3.2959 |
2.1953 |
2.1953 |
7.3251 |
| 6.6780 |
6.6780 |
4.8624 |
4.8624 |
2.6473 |
2.6473 |
| H13 |
2.0946 |
5.6650 |
1.0794 |
3.4189 |
2.0947 |
4.1996 |
3.4093 |
4.2233 |
4.5668 |
5.5145 |
2.3119 |
6.6780 |
| 4.1846 |
2.3244 |
5.2443 |
4.8126 |
6.4221 |
| H14 |
2.0946 |
5.6650 |
3.4189 |
1.0794 |
4.1996 |
2.0947 |
4.2233 |
3.4093 |
5.5145 |
4.5668 |
2.3119 |
6.6780 |
4.1846 |
| 5.2443 |
2.3244 |
6.4221 |
4.8126 |
| H15 |
3.4124 |
4.0008 |
2.0959 |
4.2041 |
1.0816 |
4.2297 |
2.0888 |
3.4935 |
2.6686 |
4.3795 |
4.1814 |
4.8624 |
2.3244 |
5.2443 |
| 5.2812 |
2.5980 |
5.4379 |
| H16 |
3.4124 |
4.0008 |
4.2041 |
2.0959 |
4.2297 |
1.0816 |
3.4935 |
2.0888 |
4.3795 |
2.6686 |
4.1814 |
4.8624 |
5.2443 |
2.3244 |
5.2812 |
| 5.4379 |
2.5980 |
| H17 |
5.1862 |
2.2075 |
4.2256 |
5.3594 |
2.8396 |
4.6631 |
2.1997 |
3.3549 |
1.0759 |
3.3203 |
6.1851 |
2.6473 |
4.8126 |
6.4221 |
2.5980 |
5.4379 |
| 4.3213 |
| H18 |
5.1862 |
2.2075 |
5.3594 |
4.2256 |
4.6631 |
2.8396 |
3.3549 |
2.1997 |
3.3203 |
1.0759 |
6.1851 |
2.6473 |
6.4221 |
4.8126 |
5.4379 |
2.5980 |
4.3213 |
|
Maximum atom distance is 7.3251Å
between atoms H11 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C5 |
128.595 |
|
C1 |
C4 |
C6 |
128.595 |
|
C2 |
C9 |
C7 |
108.308 |
|
C2 |
C10 |
C8 |
108.308 |
|
C3 |
C1 |
C4 |
129.972 |
|
C3 |
C5 |
C7 |
129.002 |
|
C4 |
C6 |
C8 |
129.002 |
|
C5 |
C7 |
C8 |
127.417 |
|
C5 |
C7 |
C9 |
125.948 |
|
C6 |
C8 |
C7 |
127.417 |
|
C6 |
C8 |
C10 |
125.948 |
|
C7 |
C8 |
C10 |
106.636 |
|
C8 |
C7 |
C9 |
106.636 |
|
C9 |
C2 |
C10 |
110.112 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H13 |
115.654 |
|
C1 |
C4 |
H14 |
115.654 |
|
C2 |
C9 |
H17 |
126.334 |
|
C2 |
C10 |
H18 |
126.334 |
|
C3 |
C1 |
H11 |
115.014 |
|
C3 |
C5 |
H15 |
115.694 |
|
C4 |
C1 |
H11 |
115.014 |
|
C4 |
C6 |
H16 |
115.694 |
|
C5 |
C3 |
H13 |
115.750 |
|
C6 |
C4 |
H14 |
115.750 |
|
C7 |
C5 |
H15 |
115.304 |
|
C7 |
C9 |
H17 |
125.358 |
|
C8 |
C6 |
H16 |
115.304 |
|
C8 |
C10 |
H18 |
125.358 |
|
C9 |
C2 |
H12 |
124.944 |
|
C10 |
C2 |
H12 |
124.944 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.