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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
B3PW91/6-31G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
-2.5003 |
|
-2.5003 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
2.7038 |
|
2.7038 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2645 |
-1.9082 |
|
-1.9082 |
1.2645 |
0.0000 |
| C4 |
0.0000 |
-1.2645 |
-1.9082 |
|
-1.9082 |
-1.2645 |
0.0000 |
| C5 |
0.0000 |
1.5917 |
-0.5510 |
|
-0.5510 |
1.5917 |
0.0000 |
| C6 |
0.0000 |
-1.5917 |
-0.5510 |
|
-0.5510 |
-1.5917 |
0.0000 |
| C7 |
0.0000 |
0.7476 |
0.5540 |
|
0.5540 |
0.7476 |
0.0000 |
| C8 |
0.0000 |
-0.7476 |
0.5540 |
|
0.5540 |
-0.7476 |
0.0000 |
| C9 |
0.0000 |
1.1484 |
1.8990 |
|
1.8990 |
1.1484 |
0.0000 |
| C10 |
0.0000 |
-1.1484 |
1.8990 |
|
1.8990 |
-1.1484 |
0.0000 |
| H11 |
0.0000 |
0.0000 |
-3.5898 |
|
-3.5898 |
0.0000 |
0.0000 |
| H12 |
0.0000 |
0.0000 |
3.7892 |
|
3.7892 |
0.0000 |
0.0000 |
| H13 |
0.0000 |
2.1074 |
-2.5964 |
|
-2.5964 |
2.1074 |
0.0000 |
| H14 |
0.0000 |
-2.1074 |
-2.5964 |
|
-2.5964 |
-2.1074 |
0.0000 |
| H15 |
0.0000 |
2.6578 |
-0.3220 |
|
-0.3220 |
2.6578 |
0.0000 |
| H16 |
0.0000 |
-2.6578 |
-0.3220 |
|
-0.3220 |
-2.6578 |
0.0000 |
| H17 |
0.0000 |
2.1756 |
2.2457 |
|
2.2457 |
2.1756 |
0.0000 |
| H18 |
0.0000 |
-2.1756 |
2.2457 |
|
2.2457 |
-2.1756 |
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 |
| 5.2040 |
1.3962 |
1.3962 |
2.5166 |
2.5166 |
3.1444 |
3.1444 |
4.5467 |
4.5467 |
1.0895 |
6.2895 |
2.1096 |
2.1096 |
3.4363 |
3.4363 |
5.2208 |
5.2208 |
| C2 |
5.2040 |
| 4.7822 |
4.7822 |
3.6231 |
3.6231 |
2.2760 |
2.2760 |
1.4024 |
1.4024 |
6.2935 |
1.0855 |
5.7038 |
5.7038 |
4.0273 |
4.0273 |
2.2233 |
2.2233 |
| C3 |
1.3962 |
4.7822 |
| 2.5290 |
1.3961 |
3.1622 |
2.5159 |
3.1798 |
3.8090 |
4.5075 |
2.1039 |
5.8361 |
1.0882 |
3.4414 |
2.1112 |
4.2309 |
4.2527 |
5.3934 |
| C4 |
1.3962 |
4.7822 |
2.5290 |
| 3.1622 |
1.3961 |
3.1798 |
2.5159 |
4.5075 |
3.8090 |
2.1039 |
5.8361 |
3.4414 |
1.0882 |
4.2309 |
2.1112 |
5.3934 |
4.2527 |
| C5 |
2.5166 |
3.6231 |
1.3961 |
3.1622 |
| 3.1833 |
1.3905 |
2.5871 |
2.4897 |
3.6757 |
3.4304 |
4.6229 |
2.1095 |
4.2269 |
1.0904 |
4.2556 |
2.8570 |
4.6918 |
| C6 |
2.5166 |
3.6231 |
3.1622 |
1.3961 |
3.1833 |
| 2.5871 |
1.3905 |
3.6757 |
2.4897 |
3.4304 |
4.6229 |
4.2269 |
2.1095 |
4.2556 |
1.0904 |
4.6918 |
2.8570 |
| C7 |
3.1444 |
2.2760 |
2.5159 |
3.1798 |
1.3905 |
2.5871 |
|
1.4951 |
1.4034 |
2.3246 |
4.2107 |
3.3205 |
3.4314 |
4.2516 |
2.1015 |
3.5162 |
2.2138 |
3.3773 |
| C8 |
3.1444 |
2.2760 |
3.1798 |
2.5159 |
2.5871 |
1.3905 |
1.4951 |
| 2.3246 |
1.4034 |
4.2107 |
3.3205 |
4.2516 |
3.4314 |
3.5162 |
2.1015 |
3.3773 |
2.2138 |
| C9 |
4.5467 |
1.4024 |
3.8090 |
4.5075 |
2.4897 |
3.6757 |
1.4034 |
2.3246 |
| 2.2969 |
5.6076 |
2.2118 |
4.5966 |
5.5506 |
2.6853 |
4.4068 |
1.0841 |
3.3420 |
| C10 |
4.5467 |
1.4024 |
4.5075 |
3.8090 |
3.6757 |
2.4897 |
2.3246 |
1.4034 |
2.2969 |
| 5.6076 |
2.2118 |
5.5506 |
4.5966 |
4.4068 |
2.6853 |
3.3420 |
1.0841 |
| H11 |
1.0895 |
6.2935 |
2.1039 |
2.1039 |
3.4304 |
3.4304 |
4.2107 |
4.2107 |
5.6076 |
5.6076 |
| 7.3790 |
2.3298 |
2.3298 |
4.2121 |
4.2121 |
6.2278 |
6.2278 |
| H12 |
6.2895 |
1.0855 |
5.8361 |
5.8361 |
4.6229 |
4.6229 |
3.3205 |
3.3205 |
2.2118 |
2.2118 |
7.3790 |
| 6.7244 |
6.7244 |
4.8955 |
4.8955 |
2.6675 |
2.6675 |
| H13 |
2.1096 |
5.7038 |
1.0882 |
3.4414 |
2.1095 |
4.2269 |
3.4314 |
4.2516 |
4.5966 |
5.5506 |
2.3298 |
6.7244 |
| 4.2149 |
2.3400 |
5.2801 |
4.8426 |
6.4645 |
| H14 |
2.1096 |
5.7038 |
3.4414 |
1.0882 |
4.2269 |
2.1095 |
4.2516 |
3.4314 |
5.5506 |
4.5966 |
2.3298 |
6.7244 |
4.2149 |
| 5.2801 |
2.3400 |
6.4645 |
4.8426 |
| H15 |
3.4363 |
4.0273 |
2.1112 |
4.2309 |
1.0904 |
4.2556 |
2.1015 |
3.5162 |
2.6853 |
4.4068 |
4.2121 |
4.8955 |
2.3400 |
5.2801 |
| 5.3155 |
2.6126 |
5.4730 |
| H16 |
3.4363 |
4.0273 |
4.2309 |
2.1112 |
4.2556 |
1.0904 |
3.5162 |
2.1015 |
4.4068 |
2.6853 |
4.2121 |
4.8955 |
5.2801 |
2.3400 |
5.3155 |
| 5.4730 |
2.6126 |
| H17 |
5.2208 |
2.2233 |
4.2527 |
5.3934 |
2.8570 |
4.6918 |
2.2138 |
3.3773 |
1.0841 |
3.3420 |
6.2278 |
2.6675 |
4.8426 |
6.4645 |
2.6126 |
5.4730 |
| 4.3511 |
| H18 |
5.2208 |
2.2233 |
5.3934 |
4.2527 |
4.6918 |
2.8570 |
3.3773 |
2.2138 |
3.3420 |
1.0841 |
6.2278 |
2.6675 |
6.4645 |
4.8426 |
5.4730 |
2.6126 |
4.3511 |
|
Maximum atom distance is 7.3790Å
between atoms H11 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C5 |
128.641 |
|
C1 |
C4 |
C6 |
128.641 |
|
C2 |
C9 |
C7 |
108.424 |
|
C2 |
C10 |
C8 |
108.424 |
|
C3 |
C1 |
C4 |
129.824 |
|
C3 |
C5 |
C7 |
129.072 |
|
C4 |
C6 |
C8 |
129.072 |
|
C5 |
C7 |
C8 |
127.376 |
|
C5 |
C7 |
C9 |
126.028 |
|
C6 |
C8 |
C7 |
127.376 |
|
C6 |
C8 |
C10 |
126.028 |
|
C7 |
C8 |
C10 |
106.597 |
|
C8 |
C7 |
C9 |
106.597 |
|
C9 |
C2 |
C10 |
109.958 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H13 |
115.683 |
|
C1 |
C4 |
H14 |
115.683 |
|
C2 |
C9 |
H17 |
126.328 |
|
C2 |
C10 |
H18 |
126.328 |
|
C3 |
C1 |
H11 |
115.088 |
|
C3 |
C5 |
H15 |
115.674 |
|
C4 |
C1 |
H11 |
115.088 |
|
C4 |
C6 |
H16 |
115.674 |
|
C5 |
C3 |
H13 |
115.676 |
|
C6 |
C4 |
H14 |
115.676 |
|
C7 |
C5 |
H15 |
115.254 |
|
C7 |
C9 |
H17 |
125.248 |
|
C8 |
C6 |
H16 |
115.254 |
|
C8 |
C10 |
H18 |
125.248 |
|
C9 |
C2 |
H12 |
125.021 |
|
C10 |
C2 |
H12 |
125.021 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.