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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
B2PLYP/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 |
-2.5029 |
|
-2.5029 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
2.7070 |
|
2.7070 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2663 |
-1.9100 |
|
-1.9100 |
1.2663 |
0.0000 |
| C4 |
0.0000 |
-1.2663 |
-1.9100 |
|
-1.9100 |
-1.2663 |
0.0000 |
| C5 |
0.0000 |
1.5954 |
-0.5512 |
|
-0.5512 |
1.5954 |
0.0000 |
| C6 |
0.0000 |
-1.5954 |
-0.5512 |
|
-0.5512 |
-1.5954 |
0.0000 |
| C7 |
0.0000 |
0.7494 |
0.5541 |
|
0.5541 |
0.7494 |
0.0000 |
| C8 |
0.0000 |
-0.7494 |
0.5541 |
|
0.5541 |
-0.7494 |
0.0000 |
| C9 |
0.0000 |
1.1498 |
1.9008 |
|
1.9008 |
1.1498 |
0.0000 |
| C10 |
0.0000 |
-1.1498 |
1.9008 |
|
1.9008 |
-1.1498 |
0.0000 |
| H11 |
0.0000 |
0.0000 |
-3.5908 |
|
-3.5908 |
0.0000 |
0.0000 |
| H12 |
0.0000 |
0.0000 |
3.7911 |
|
3.7911 |
0.0000 |
0.0000 |
| H13 |
0.0000 |
2.1076 |
-2.5978 |
|
-2.5978 |
2.1076 |
0.0000 |
| H14 |
0.0000 |
-2.1076 |
-2.5978 |
|
-2.5978 |
-2.1076 |
0.0000 |
| H15 |
0.0000 |
2.6604 |
-0.3229 |
|
-0.3229 |
2.6604 |
0.0000 |
| H16 |
0.0000 |
-2.6604 |
-0.3229 |
|
-0.3229 |
-2.6604 |
0.0000 |
| H17 |
0.0000 |
2.1760 |
2.2468 |
|
2.2468 |
2.1760 |
0.0000 |
| H18 |
0.0000 |
-2.1760 |
2.2468 |
|
2.2468 |
-2.1760 |
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 |
| 5.2099 |
1.3982 |
1.3982 |
2.5208 |
2.5208 |
3.1475 |
3.1475 |
4.5514 |
4.5514 |
1.0879 |
6.2940 |
2.1097 |
2.1097 |
3.4395 |
3.4395 |
5.2244 |
5.2244 |
| C2 |
5.2099 |
| 4.7875 |
4.7875 |
3.6278 |
3.6278 |
2.2796 |
2.2796 |
1.4042 |
1.4042 |
6.2978 |
1.0842 |
5.7081 |
5.7081 |
4.0321 |
4.0321 |
2.2241 |
2.2241 |
| C3 |
1.3982 |
4.7875 |
| 2.5325 |
1.3981 |
3.1679 |
2.5177 |
3.1835 |
3.8126 |
4.5122 |
2.1044 |
5.8401 |
1.0866 |
3.4432 |
2.1125 |
4.2353 |
4.2552 |
5.3971 |
| C4 |
1.3982 |
4.7875 |
2.5325 |
| 3.1679 |
1.3981 |
3.1835 |
2.5177 |
4.5122 |
3.8126 |
2.1044 |
5.8401 |
3.4432 |
1.0866 |
4.2353 |
2.1125 |
5.3971 |
4.2552 |
| C5 |
2.5208 |
3.6278 |
1.3981 |
3.1679 |
| 3.1908 |
1.3919 |
2.5923 |
2.4922 |
3.6808 |
3.4328 |
4.6261 |
2.1097 |
4.2309 |
1.0892 |
4.2619 |
2.8576 |
4.6960 |
| C6 |
2.5208 |
3.6278 |
3.1679 |
1.3981 |
3.1908 |
| 2.5923 |
1.3919 |
3.6808 |
2.4922 |
3.4328 |
4.6261 |
4.2309 |
2.1097 |
4.2619 |
1.0892 |
4.6960 |
2.8576 |
| C7 |
3.1475 |
2.2796 |
2.5177 |
3.1835 |
1.3919 |
2.5923 |
|
1.4988 |
1.4050 |
2.3282 |
4.2121 |
3.3227 |
3.4320 |
4.2540 |
2.1026 |
3.5207 |
2.2137 |
3.3798 |
| C8 |
3.1475 |
2.2796 |
3.1835 |
2.5177 |
2.5923 |
1.3919 |
1.4988 |
| 2.3282 |
1.4050 |
4.2121 |
3.3227 |
4.2540 |
3.4320 |
3.5207 |
2.1026 |
3.3798 |
2.2137 |
| C9 |
4.5514 |
1.4042 |
3.8126 |
4.5122 |
2.4922 |
3.6808 |
1.4050 |
2.3282 |
| 2.2995 |
5.6107 |
2.2125 |
4.5995 |
5.5541 |
2.6883 |
4.4116 |
1.0830 |
3.3437 |
| C10 |
4.5514 |
1.4042 |
4.5122 |
3.8126 |
3.6808 |
2.4922 |
2.3282 |
1.4050 |
2.2995 |
| 5.6107 |
2.2125 |
5.5541 |
4.5995 |
4.4116 |
2.6883 |
3.3437 |
1.0830 |
| H11 |
1.0879 |
6.2978 |
2.1044 |
2.1044 |
3.4328 |
3.4328 |
4.2121 |
4.2121 |
5.6107 |
5.6107 |
| 7.3819 |
2.3298 |
2.3298 |
4.2139 |
4.2139 |
6.2299 |
6.2299 |
| H12 |
6.2940 |
1.0842 |
5.8401 |
5.8401 |
4.6261 |
4.6261 |
3.3227 |
3.3227 |
2.2125 |
2.2125 |
7.3819 |
| 6.7276 |
6.7276 |
4.8992 |
4.8992 |
2.6683 |
2.6683 |
| H13 |
2.1097 |
5.7081 |
1.0866 |
3.4432 |
2.1097 |
4.2309 |
3.4320 |
4.2540 |
4.5995 |
5.5541 |
2.3298 |
6.7276 |
| 4.2151 |
2.3411 |
5.2828 |
4.8451 |
6.4667 |
| H14 |
2.1097 |
5.7081 |
3.4432 |
1.0866 |
4.2309 |
2.1097 |
4.2540 |
3.4320 |
5.5541 |
4.5995 |
2.3298 |
6.7276 |
4.2151 |
| 5.2828 |
2.3411 |
6.4667 |
4.8451 |
| H15 |
3.4395 |
4.0321 |
2.1125 |
4.2353 |
1.0892 |
4.2619 |
2.1026 |
3.5207 |
2.6883 |
4.4116 |
4.2139 |
4.8992 |
2.3411 |
5.2828 |
| 5.3207 |
2.6149 |
5.4766 |
| H16 |
3.4395 |
4.0321 |
4.2353 |
2.1125 |
4.2619 |
1.0892 |
3.5207 |
2.1026 |
4.4116 |
2.6883 |
4.2139 |
4.8992 |
5.2828 |
2.3411 |
5.3207 |
| 5.4766 |
2.6149 |
| H17 |
5.2244 |
2.2241 |
4.2552 |
5.3971 |
2.8576 |
4.6960 |
2.2137 |
3.3798 |
1.0830 |
3.3437 |
6.2299 |
2.6683 |
4.8451 |
6.4667 |
2.6149 |
5.4766 |
| 4.3519 |
| H18 |
5.2244 |
2.2241 |
5.3971 |
4.2552 |
4.6960 |
2.8576 |
3.3798 |
2.2137 |
3.3437 |
1.0830 |
6.2299 |
2.6683 |
6.4667 |
4.8451 |
5.4766 |
2.6149 |
4.3519 |
|
Maximum atom distance is 7.3819Å
between atoms H11 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C5 |
128.706 |
|
C1 |
C4 |
C6 |
128.706 |
|
C2 |
C9 |
C7 |
108.480 |
|
C2 |
C10 |
C8 |
108.480 |
|
C3 |
C1 |
C4 |
129.820 |
|
C3 |
C5 |
C7 |
128.953 |
|
C4 |
C6 |
C8 |
128.953 |
|
C5 |
C7 |
C8 |
127.431 |
|
C5 |
C7 |
C9 |
126.013 |
|
C6 |
C8 |
C7 |
127.431 |
|
C6 |
C8 |
C10 |
126.013 |
|
C7 |
C8 |
C10 |
106.556 |
|
C8 |
C7 |
C9 |
106.556 |
|
C9 |
C2 |
C10 |
109.928 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H13 |
115.644 |
|
C1 |
C4 |
H14 |
115.644 |
|
C2 |
C9 |
H17 |
126.334 |
|
C2 |
C10 |
H18 |
126.334 |
|
C3 |
C1 |
H11 |
115.090 |
|
C3 |
C5 |
H15 |
115.718 |
|
C4 |
C1 |
H11 |
115.090 |
|
C4 |
C6 |
H16 |
115.718 |
|
C5 |
C3 |
H13 |
115.650 |
|
C6 |
C4 |
H14 |
115.650 |
|
C7 |
C5 |
H15 |
115.329 |
|
C7 |
C9 |
H17 |
125.186 |
|
C8 |
C6 |
H16 |
115.329 |
|
C8 |
C10 |
H18 |
125.186 |
|
C9 |
C2 |
H12 |
125.036 |
|
C10 |
C2 |
H12 |
125.036 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.