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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
MP3/6-31G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
-2.4998 |
|
-2.4998 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
2.7026 |
|
2.7026 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2655 |
-1.9077 |
|
-1.9077 |
1.2655 |
0.0000 |
| C4 |
0.0000 |
-1.2655 |
-1.9077 |
|
-1.9077 |
-1.2655 |
0.0000 |
| C5 |
0.0000 |
1.5962 |
-0.5505 |
|
-0.5505 |
1.5962 |
0.0000 |
| C6 |
0.0000 |
-1.5962 |
-0.5505 |
|
-0.5505 |
-1.5962 |
0.0000 |
| C7 |
0.0000 |
0.7495 |
0.5533 |
|
0.5533 |
0.7495 |
0.0000 |
| C8 |
0.0000 |
-0.7495 |
0.5533 |
|
0.5533 |
-0.7495 |
0.0000 |
| C9 |
0.0000 |
1.1505 |
1.8989 |
|
1.8989 |
1.1505 |
0.0000 |
| C10 |
0.0000 |
-1.1505 |
1.8989 |
|
1.8989 |
-1.1505 |
0.0000 |
| H11 |
0.0000 |
0.0000 |
-3.5884 |
|
-3.5884 |
0.0000 |
0.0000 |
| H12 |
0.0000 |
0.0000 |
3.7872 |
|
3.7872 |
0.0000 |
0.0000 |
| H13 |
0.0000 |
2.1065 |
-2.5969 |
|
-2.5969 |
2.1065 |
0.0000 |
| H14 |
0.0000 |
-2.1065 |
-2.5969 |
|
-2.5969 |
-2.1065 |
0.0000 |
| H15 |
0.0000 |
2.6619 |
-0.3224 |
|
-0.3224 |
2.6619 |
0.0000 |
| H16 |
0.0000 |
-2.6619 |
-0.3224 |
|
-0.3224 |
-2.6619 |
0.0000 |
| H17 |
0.0000 |
2.1761 |
2.2476 |
|
2.2476 |
2.1761 |
0.0000 |
| H18 |
0.0000 |
-2.1761 |
2.2476 |
|
2.2476 |
-2.1761 |
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 |
| 5.2023 |
1.3972 |
1.3972 |
2.5194 |
2.5194 |
3.1437 |
3.1437 |
4.5467 |
4.5467 |
1.0886 |
6.2870 |
2.1087 |
2.1087 |
3.4390 |
3.4390 |
5.2224 |
5.2224 |
| C2 |
5.2023 |
| 4.7808 |
4.7808 |
3.6236 |
3.6236 |
2.2762 |
2.2762 |
1.4034 |
1.4034 |
6.2909 |
1.0846 |
5.7028 |
5.7028 |
4.0294 |
4.0294 |
2.2232 |
2.2232 |
| C3 |
1.3972 |
4.7808 |
| 2.5311 |
1.3968 |
3.1672 |
2.5144 |
3.1807 |
3.8083 |
4.5086 |
2.1039 |
5.8338 |
1.0873 |
3.4417 |
2.1126 |
4.2353 |
4.2538 |
5.3955 |
| C4 |
1.3972 |
4.7808 |
2.5311 |
| 3.1672 |
1.3968 |
3.1807 |
2.5144 |
4.5086 |
3.8083 |
2.1039 |
5.8338 |
3.4417 |
1.0873 |
4.2353 |
2.1126 |
5.3955 |
4.2538 |
| C5 |
2.5194 |
3.6236 |
1.3968 |
3.1672 |
| 3.1923 |
1.3911 |
2.5924 |
2.4897 |
3.6802 |
3.4316 |
4.6221 |
2.1090 |
4.2305 |
1.0899 |
4.2642 |
2.8576 |
4.6968 |
| C6 |
2.5194 |
3.6236 |
3.1672 |
1.3968 |
3.1923 |
| 2.5924 |
1.3911 |
3.6802 |
2.4897 |
3.4316 |
4.6221 |
4.2305 |
2.1090 |
4.2642 |
1.0899 |
4.6968 |
2.8576 |
| C7 |
3.1437 |
2.2762 |
2.5144 |
3.1807 |
1.3911 |
2.5924 |
|
1.4991 |
1.4042 |
2.3283 |
4.2089 |
3.3196 |
3.4300 |
4.2521 |
2.1033 |
3.5220 |
2.2149 |
3.3809 |
| C8 |
3.1437 |
2.2762 |
3.1807 |
2.5144 |
2.5924 |
1.3911 |
1.4991 |
| 2.3283 |
1.4042 |
4.2089 |
3.3196 |
4.2521 |
3.4300 |
3.5220 |
2.1033 |
3.3809 |
2.2149 |
| C9 |
4.5467 |
1.4034 |
3.8083 |
4.5086 |
2.4897 |
3.6802 |
1.4042 |
2.3283 |
| 2.3010 |
5.6066 |
2.2111 |
4.5964 |
5.5516 |
2.6868 |
4.4124 |
1.0833 |
3.3449 |
| C10 |
4.5467 |
1.4034 |
4.5086 |
3.8083 |
3.6802 |
2.4897 |
2.3283 |
1.4042 |
2.3010 |
| 5.6066 |
2.2111 |
5.5516 |
4.5964 |
4.4124 |
2.6868 |
3.3449 |
1.0833 |
| H11 |
1.0886 |
6.2909 |
2.1039 |
2.1039 |
3.4316 |
3.4316 |
4.2089 |
4.2089 |
5.6066 |
5.6066 |
| 7.3756 |
2.3281 |
2.3281 |
4.2134 |
4.2134 |
6.2285 |
6.2285 |
| H12 |
6.2870 |
1.0846 |
5.8338 |
5.8338 |
4.6221 |
4.6221 |
3.3196 |
3.3196 |
2.2111 |
2.2111 |
7.3756 |
| 6.7226 |
6.7226 |
4.8964 |
4.8964 |
2.6657 |
2.6657 |
| H13 |
2.1087 |
5.7028 |
1.0873 |
3.4417 |
2.1090 |
4.2305 |
3.4300 |
4.2521 |
4.5964 |
5.5516 |
2.3281 |
6.7226 |
| 4.2129 |
2.3414 |
5.2831 |
4.8450 |
6.4660 |
| H14 |
2.1087 |
5.7028 |
3.4417 |
1.0873 |
4.2305 |
2.1090 |
4.2521 |
3.4300 |
5.5516 |
4.5964 |
2.3281 |
6.7226 |
4.2129 |
| 5.2831 |
2.3414 |
6.4660 |
4.8450 |
| H15 |
3.4390 |
4.0294 |
2.1126 |
4.2353 |
1.0899 |
4.2642 |
2.1033 |
3.5220 |
2.6868 |
4.4124 |
4.2134 |
4.8964 |
2.3414 |
5.2831 |
| 5.3238 |
2.6155 |
5.4783 |
| H16 |
3.4390 |
4.0294 |
4.2353 |
2.1126 |
4.2642 |
1.0899 |
3.5220 |
2.1033 |
4.4124 |
2.6868 |
4.2134 |
4.8964 |
5.2831 |
2.3414 |
5.3238 |
| 5.4783 |
2.6155 |
| H17 |
5.2224 |
2.2232 |
4.2538 |
5.3955 |
2.8576 |
4.6968 |
2.2149 |
3.3809 |
1.0833 |
3.3449 |
6.2285 |
2.6657 |
4.8450 |
6.4660 |
2.6155 |
5.4783 |
| 4.3523 |
| H18 |
5.2224 |
2.2232 |
5.3955 |
4.2538 |
4.6968 |
2.8576 |
3.3809 |
2.2149 |
3.3449 |
1.0833 |
6.2285 |
2.6657 |
6.4660 |
4.8450 |
5.4783 |
2.6155 |
4.3523 |
|
Maximum atom distance is 7.3756Å
between atoms H11 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C5 |
128.766 |
|
C1 |
C4 |
C6 |
128.766 |
|
C2 |
C9 |
C7 |
108.342 |
|
C2 |
C10 |
C8 |
108.342 |
|
C3 |
C1 |
C4 |
129.851 |
|
C3 |
C5 |
C7 |
128.820 |
|
C4 |
C6 |
C8 |
128.820 |
|
C5 |
C7 |
C8 |
127.488 |
|
C5 |
C7 |
C9 |
125.920 |
|
C6 |
C8 |
C7 |
127.488 |
|
C6 |
C8 |
C10 |
125.920 |
|
C7 |
C8 |
C10 |
106.592 |
|
C8 |
C7 |
C9 |
106.592 |
|
C9 |
C2 |
C10 |
110.132 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H13 |
115.586 |
|
C1 |
C4 |
H14 |
115.586 |
|
C2 |
C9 |
H17 |
126.293 |
|
C2 |
C10 |
H18 |
126.293 |
|
C3 |
C1 |
H11 |
115.074 |
|
C3 |
C5 |
H15 |
115.774 |
|
C4 |
C1 |
H11 |
115.074 |
|
C4 |
C6 |
H16 |
115.774 |
|
C5 |
C3 |
H13 |
115.648 |
|
C6 |
C4 |
H14 |
115.648 |
|
C7 |
C5 |
H15 |
115.406 |
|
C7 |
C9 |
H17 |
125.365 |
|
C8 |
C6 |
H16 |
115.406 |
|
C8 |
C10 |
H18 |
125.365 |
|
C9 |
C2 |
H12 |
124.934 |
|
C10 |
C2 |
H12 |
124.934 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.