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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
HF/6-311G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
-2.4816 |
|
-2.4816 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
2.6856 |
|
2.6856 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2581 |
-1.8966 |
|
-1.8966 |
1.2581 |
0.0000 |
| C4 |
0.0000 |
-1.2581 |
-1.8966 |
|
-1.8966 |
-1.2581 |
0.0000 |
| C5 |
0.0000 |
1.5828 |
-0.5490 |
|
-0.5490 |
1.5828 |
0.0000 |
| C6 |
0.0000 |
-1.5828 |
-0.5490 |
|
-0.5490 |
-1.5828 |
0.0000 |
| C7 |
0.0000 |
0.7418 |
0.5509 |
|
0.5509 |
0.7418 |
0.0000 |
| C8 |
0.0000 |
-0.7418 |
0.5509 |
|
0.5509 |
-0.7418 |
0.0000 |
| C9 |
0.0000 |
1.1415 |
1.8877 |
|
1.8877 |
1.1415 |
0.0000 |
| C10 |
0.0000 |
-1.1415 |
1.8877 |
|
1.8877 |
-1.1415 |
0.0000 |
| H11 |
0.0000 |
0.0000 |
-3.5591 |
|
-3.5591 |
0.0000 |
0.0000 |
| H12 |
0.0000 |
0.0000 |
3.7598 |
|
3.7598 |
0.0000 |
0.0000 |
| H13 |
0.0000 |
2.0899 |
-2.5793 |
|
-2.5793 |
2.0899 |
0.0000 |
| H14 |
0.0000 |
-2.0899 |
-2.5793 |
|
-2.5793 |
-2.0899 |
0.0000 |
| H15 |
0.0000 |
2.6369 |
-0.3228 |
|
-0.3228 |
2.6369 |
0.0000 |
| H16 |
0.0000 |
-2.6369 |
-0.3228 |
|
-0.3228 |
-2.6369 |
0.0000 |
| H17 |
0.0000 |
2.1575 |
2.2317 |
|
2.2317 |
2.1575 |
0.0000 |
| H18 |
0.0000 |
-2.1575 |
2.2317 |
|
2.2317 |
-2.1575 |
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 |
| 5.1672 |
1.3874 |
1.3874 |
2.4981 |
2.4981 |
3.1219 |
3.1219 |
4.5159 |
4.5159 |
1.0775 |
6.2414 |
2.0922 |
2.0922 |
3.4078 |
3.4078 |
5.1836 |
5.1836 |
| C2 |
5.1672 |
| 4.7518 |
4.7518 |
3.6011 |
3.6011 |
2.2599 |
2.2599 |
1.3928 |
1.3928 |
6.2447 |
1.0741 |
5.6646 |
5.6646 |
4.0005 |
4.0005 |
2.2047 |
2.2047 |
| C3 |
1.3874 |
4.7518 |
| 2.5162 |
1.3862 |
3.1443 |
2.5014 |
3.1607 |
3.7861 |
4.4810 |
2.0848 |
5.7946 |
1.0761 |
3.4169 |
2.0923 |
4.2009 |
4.2251 |
5.3581 |
| C4 |
1.3874 |
4.7518 |
2.5162 |
| 3.1443 |
1.3862 |
3.1607 |
2.5014 |
4.4810 |
3.7861 |
2.0848 |
5.7946 |
3.4169 |
1.0761 |
4.2009 |
2.0923 |
5.3581 |
4.2251 |
| C5 |
2.4981 |
3.6011 |
1.3862 |
3.1443 |
| 3.1656 |
1.3846 |
2.5717 |
2.4763 |
3.6550 |
3.4009 |
4.5903 |
2.0927 |
4.1966 |
1.0780 |
4.2257 |
2.8394 |
4.6607 |
| C6 |
2.4981 |
3.6011 |
3.1443 |
1.3862 |
3.1656 |
| 2.5717 |
1.3846 |
3.6550 |
2.4763 |
3.4009 |
4.5903 |
4.1966 |
2.0927 |
4.2257 |
1.0780 |
4.6607 |
2.8394 |
| C7 |
3.1219 |
2.2599 |
2.5014 |
3.1607 |
1.3846 |
2.5717 |
|
1.4836 |
1.3952 |
2.3095 |
4.1765 |
3.2935 |
3.4082 |
4.2210 |
2.0868 |
3.4898 |
2.1975 |
3.3512 |
| C8 |
3.1219 |
2.2599 |
3.1607 |
2.5014 |
2.5717 |
1.3846 |
1.4836 |
| 2.3095 |
1.3952 |
4.1765 |
3.2935 |
4.2210 |
3.4082 |
3.4898 |
2.0868 |
3.3512 |
2.1975 |
| C9 |
4.5159 |
1.3928 |
3.7861 |
4.4810 |
2.4763 |
3.6550 |
1.3952 |
2.3095 |
| 2.2831 |
5.5651 |
2.1927 |
4.5665 |
5.5132 |
2.6688 |
4.3775 |
1.0726 |
3.3169 |
| C10 |
4.5159 |
1.3928 |
4.4810 |
3.7861 |
3.6550 |
2.4763 |
2.3095 |
1.3952 |
2.2831 |
| 5.5651 |
2.1927 |
5.5132 |
4.5665 |
4.3775 |
2.6688 |
3.3169 |
1.0726 |
| H11 |
1.0775 |
6.2447 |
2.0848 |
2.0848 |
3.4009 |
3.4009 |
4.1765 |
4.1765 |
5.5651 |
5.5651 |
| 7.3189 |
2.3082 |
2.3082 |
4.1745 |
4.1745 |
6.1796 |
6.1796 |
| H12 |
6.2414 |
1.0741 |
5.7946 |
5.7946 |
4.5903 |
4.5903 |
3.2935 |
3.2935 |
2.1927 |
2.1927 |
7.3189 |
| 6.6747 |
6.6747 |
4.8601 |
4.8601 |
2.6438 |
2.6438 |
| H13 |
2.0922 |
5.6646 |
1.0761 |
3.4169 |
2.0927 |
4.1966 |
3.4082 |
4.2210 |
4.5665 |
5.5132 |
2.3082 |
6.6747 |
| 4.1798 |
2.3218 |
5.2378 |
4.8114 |
6.4176 |
| H14 |
2.0922 |
5.6646 |
3.4169 |
1.0761 |
4.1966 |
2.0927 |
4.2210 |
3.4082 |
5.5132 |
4.5665 |
2.3082 |
6.6747 |
4.1798 |
| 5.2378 |
2.3218 |
6.4176 |
4.8114 |
| H15 |
3.4078 |
4.0005 |
2.0923 |
4.2009 |
1.0780 |
4.2257 |
2.0868 |
3.4898 |
2.6688 |
4.3775 |
4.1745 |
4.8601 |
2.3218 |
5.2378 |
| 5.2737 |
2.5991 |
5.4324 |
| H16 |
3.4078 |
4.0005 |
4.2009 |
2.0923 |
4.2257 |
1.0780 |
3.4898 |
2.0868 |
4.3775 |
2.6688 |
4.1745 |
4.8601 |
5.2378 |
2.3218 |
5.2737 |
| 5.4324 |
2.5991 |
| H17 |
5.1836 |
2.2047 |
4.2251 |
5.3581 |
2.8394 |
4.6607 |
2.1975 |
3.3512 |
1.0726 |
3.3169 |
6.1796 |
2.6438 |
4.8114 |
6.4176 |
2.5991 |
5.4324 |
| 4.3150 |
| H18 |
5.1836 |
2.2047 |
5.3581 |
4.2251 |
4.6607 |
2.8394 |
3.3512 |
2.1975 |
3.3169 |
1.0726 |
6.1796 |
2.6438 |
6.4176 |
4.8114 |
5.4324 |
2.5991 |
4.3150 |
|
Maximum atom distance is 7.3189Å
between atoms H11 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C5 |
128.484 |
|
C1 |
C4 |
C6 |
128.484 |
|
C2 |
C9 |
C7 |
108.307 |
|
C2 |
C10 |
C8 |
108.307 |
|
C3 |
C1 |
C4 |
130.127 |
|
C3 |
C5 |
C7 |
129.050 |
|
C4 |
C6 |
C8 |
129.050 |
|
C5 |
C7 |
C8 |
127.402 |
|
C5 |
C7 |
C9 |
125.949 |
|
C6 |
C8 |
C7 |
127.402 |
|
C6 |
C8 |
C10 |
125.949 |
|
C7 |
C8 |
C10 |
106.649 |
|
C8 |
C7 |
C9 |
106.649 |
|
C9 |
C2 |
C10 |
110.089 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H13 |
115.689 |
|
C1 |
C4 |
H14 |
115.689 |
|
C2 |
C9 |
H17 |
126.338 |
|
C2 |
C10 |
H18 |
126.338 |
|
C3 |
C1 |
H11 |
114.936 |
|
C3 |
C5 |
H15 |
115.656 |
|
C4 |
C1 |
H11 |
114.936 |
|
C4 |
C6 |
H16 |
115.656 |
|
C5 |
C3 |
H13 |
115.827 |
|
C6 |
C4 |
H14 |
115.827 |
|
C7 |
C5 |
H15 |
115.294 |
|
C7 |
C9 |
H17 |
125.356 |
|
C8 |
C6 |
H16 |
115.294 |
|
C8 |
C10 |
H18 |
125.356 |
|
C9 |
C2 |
H12 |
124.955 |
|
C10 |
C2 |
H12 |
124.955 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.