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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
PBEPBEultrafine/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 |
-2.5154 |
|
-2.5154 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
2.7206 |
|
2.7206 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2719 |
-1.9195 |
|
-1.9195 |
1.2719 |
0.0000 |
| C4 |
0.0000 |
-1.2719 |
-1.9195 |
|
-1.9195 |
-1.2719 |
0.0000 |
| C5 |
0.0000 |
1.6008 |
-0.5538 |
|
-0.5538 |
1.6008 |
0.0000 |
| C6 |
0.0000 |
-1.6008 |
-0.5538 |
|
-0.5538 |
-1.6008 |
0.0000 |
| C7 |
0.0000 |
0.7518 |
0.5569 |
|
0.5569 |
0.7518 |
0.0000 |
| C8 |
0.0000 |
-0.7518 |
0.5569 |
|
0.5569 |
-0.7518 |
0.0000 |
| C9 |
0.0000 |
1.1549 |
1.9099 |
|
1.9099 |
1.1549 |
0.0000 |
| C10 |
0.0000 |
-1.1549 |
1.9099 |
|
1.9099 |
-1.1549 |
0.0000 |
| H11 |
0.0000 |
0.0000 |
-3.6130 |
|
-3.6130 |
0.0000 |
0.0000 |
| H12 |
0.0000 |
0.0000 |
3.8139 |
|
3.8139 |
0.0000 |
0.0000 |
| H13 |
0.0000 |
2.1214 |
-2.6123 |
|
-2.6123 |
2.1214 |
0.0000 |
| H14 |
0.0000 |
-2.1214 |
-2.6123 |
|
-2.6123 |
-2.1214 |
0.0000 |
| H15 |
0.0000 |
2.6749 |
-0.3223 |
|
-0.3223 |
2.6749 |
0.0000 |
| H16 |
0.0000 |
-2.6749 |
-0.3223 |
|
-0.3223 |
-2.6749 |
0.0000 |
| H17 |
0.0000 |
2.1900 |
2.2572 |
|
2.2572 |
2.1900 |
0.0000 |
| H18 |
0.0000 |
-2.1900 |
2.2572 |
|
2.2572 |
-2.1900 |
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 |
| 5.2360 |
1.4046 |
1.4046 |
2.5320 |
2.5320 |
3.1630 |
3.1630 |
4.5735 |
4.5735 |
1.0976 |
6.3293 |
2.1236 |
2.1236 |
3.4590 |
3.4590 |
5.2511 |
5.2511 |
| C2 |
5.2360 |
| 4.8112 |
4.8112 |
3.6447 |
3.6447 |
2.2906 |
2.2906 |
1.4111 |
1.4111 |
6.3336 |
1.0933 |
5.7393 |
5.7393 |
4.0515 |
4.0515 |
2.2385 |
2.2385 |
| C3 |
1.4046 |
4.8112 |
| 2.5437 |
1.4048 |
3.1808 |
2.5304 |
3.1981 |
3.8311 |
4.5335 |
2.1180 |
5.8727 |
1.0962 |
3.4632 |
2.1258 |
4.2576 |
4.2763 |
5.4248 |
| C4 |
1.4046 |
4.8112 |
2.5437 |
| 3.1808 |
1.4048 |
3.1981 |
2.5304 |
4.5335 |
3.8311 |
2.1180 |
5.8727 |
3.4632 |
1.0962 |
4.2576 |
2.1258 |
5.4248 |
4.2763 |
| C5 |
2.5320 |
3.6447 |
1.4048 |
3.1808 |
| 3.2016 |
1.3980 |
2.6016 |
2.5036 |
3.6964 |
3.4528 |
4.6517 |
2.1233 |
4.2535 |
1.0987 |
4.2819 |
2.8720 |
4.7193 |
| C6 |
2.5320 |
3.6447 |
3.1808 |
1.4048 |
3.2016 |
| 2.6016 |
1.3980 |
3.6964 |
2.5036 |
3.4528 |
4.6517 |
4.2535 |
2.1233 |
4.2819 |
1.0987 |
4.7193 |
2.8720 |
| C7 |
3.1630 |
2.2906 |
2.5304 |
3.1981 |
1.3980 |
2.6016 |
|
1.5037 |
1.4117 |
2.3380 |
4.2372 |
3.3426 |
3.4525 |
4.2777 |
2.1145 |
3.5377 |
2.2269 |
3.3978 |
| C8 |
3.1630 |
2.2906 |
3.1981 |
2.5304 |
2.6016 |
1.3980 |
1.5037 |
| 2.3380 |
1.4117 |
4.2372 |
3.3426 |
4.2777 |
3.4525 |
3.5377 |
2.1145 |
3.3978 |
2.2269 |
| C9 |
4.5735 |
1.4111 |
3.8311 |
4.5335 |
2.5036 |
3.6964 |
1.4117 |
2.3380 |
| 2.3098 |
5.6423 |
2.2269 |
4.6243 |
5.5842 |
2.7006 |
4.4328 |
1.0918 |
3.3629 |
| C10 |
4.5735 |
1.4111 |
4.5335 |
3.8311 |
3.6964 |
2.5036 |
2.3380 |
1.4117 |
2.3098 |
| 5.6423 |
2.2269 |
5.5842 |
4.6243 |
4.4328 |
2.7006 |
3.3629 |
1.0918 |
| H11 |
1.0976 |
6.3336 |
2.1180 |
2.1180 |
3.4528 |
3.4528 |
4.2372 |
4.2372 |
5.6423 |
5.6423 |
| 7.4269 |
2.3455 |
2.3455 |
4.2407 |
4.2407 |
6.2654 |
6.2654 |
| H12 |
6.3293 |
1.0933 |
5.8727 |
5.8727 |
4.6517 |
4.6517 |
3.3426 |
3.3426 |
2.2269 |
2.2269 |
7.4269 |
| 6.7672 |
6.7672 |
4.9257 |
4.9257 |
2.6869 |
2.6869 |
| H13 |
2.1236 |
5.7393 |
1.0962 |
3.4632 |
2.1233 |
4.2535 |
3.4525 |
4.2777 |
4.6243 |
5.5842 |
2.3455 |
6.7672 |
| 4.2427 |
2.3559 |
5.3148 |
4.8699 |
6.5038 |
| H14 |
2.1236 |
5.7393 |
3.4632 |
1.0962 |
4.2535 |
2.1233 |
4.2777 |
3.4525 |
5.5842 |
4.6243 |
2.3455 |
6.7672 |
4.2427 |
| 5.3148 |
2.3559 |
6.5038 |
4.8699 |
| H15 |
3.4590 |
4.0515 |
2.1258 |
4.2576 |
1.0987 |
4.2819 |
2.1145 |
3.5377 |
2.7006 |
4.4328 |
4.2407 |
4.9257 |
2.3559 |
5.3148 |
| 5.3497 |
2.6246 |
5.5064 |
| H16 |
3.4590 |
4.0515 |
4.2576 |
2.1258 |
4.2819 |
1.0987 |
3.5377 |
2.1145 |
4.4328 |
2.7006 |
4.2407 |
4.9257 |
5.3148 |
2.3559 |
5.3497 |
| 5.5064 |
2.6246 |
| H17 |
5.2511 |
2.2385 |
4.2763 |
5.4248 |
2.8720 |
4.7193 |
2.2269 |
3.3978 |
1.0918 |
3.3629 |
6.2654 |
2.6869 |
4.8699 |
6.5038 |
2.6246 |
5.5064 |
| 4.3800 |
| H18 |
5.2511 |
2.2385 |
5.4248 |
4.2763 |
4.7193 |
2.8720 |
3.3978 |
2.2269 |
3.3629 |
1.0918 |
6.2654 |
2.6869 |
6.5038 |
4.8699 |
5.5064 |
2.6246 |
4.3800 |
|
Maximum atom distance is 7.4269Å
between atoms H11 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C5 |
128.649 |
|
C1 |
C4 |
C6 |
128.649 |
|
C2 |
C9 |
C7 |
108.478 |
|
C2 |
C10 |
C8 |
108.478 |
|
C3 |
C1 |
C4 |
129.786 |
|
C3 |
C5 |
C7 |
129.065 |
|
C4 |
C6 |
C8 |
129.065 |
|
C5 |
C7 |
C8 |
127.394 |
|
C5 |
C7 |
C9 |
126.016 |
|
C6 |
C8 |
C7 |
127.394 |
|
C6 |
C8 |
C10 |
126.016 |
|
C7 |
C8 |
C10 |
106.590 |
|
C8 |
C7 |
C9 |
106.590 |
|
C9 |
C2 |
C10 |
109.863 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H13 |
115.692 |
|
C1 |
C4 |
H14 |
115.692 |
|
C2 |
C9 |
H17 |
126.385 |
|
C2 |
C10 |
H18 |
126.385 |
|
C3 |
C1 |
H11 |
115.107 |
|
C3 |
C5 |
H15 |
115.701 |
|
C4 |
C1 |
H11 |
115.107 |
|
C4 |
C6 |
H16 |
115.701 |
|
C5 |
C3 |
H13 |
115.659 |
|
C6 |
C4 |
H14 |
115.659 |
|
C7 |
C5 |
H15 |
115.234 |
|
C7 |
C9 |
H17 |
125.137 |
|
C8 |
C6 |
H16 |
115.234 |
|
C8 |
C10 |
H18 |
125.137 |
|
C9 |
C2 |
H12 |
125.069 |
|
C10 |
C2 |
H12 |
125.069 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.