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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
B3LYP/CEP-121G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
-2.5356 |
|
-2.5356 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
2.7450 |
|
2.7450 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2824 |
-1.9350 |
|
-1.9350 |
1.2824 |
0.0000 |
| C4 |
0.0000 |
-1.2824 |
-1.9350 |
|
-1.9350 |
-1.2824 |
0.0000 |
| C5 |
0.0000 |
1.6155 |
-0.5588 |
|
-0.5588 |
1.6155 |
0.0000 |
| C6 |
0.0000 |
-1.6155 |
-0.5588 |
|
-0.5588 |
-1.6155 |
0.0000 |
| C7 |
0.0000 |
0.7588 |
0.5598 |
|
0.5598 |
0.7588 |
0.0000 |
| C8 |
0.0000 |
-0.7588 |
0.5598 |
|
0.5598 |
-0.7588 |
0.0000 |
| C9 |
0.0000 |
1.1646 |
1.9261 |
|
1.9261 |
1.1646 |
0.0000 |
| C10 |
0.0000 |
-1.1646 |
1.9261 |
|
1.9261 |
-1.1646 |
0.0000 |
| H11 |
0.0000 |
0.0000 |
-3.6271 |
|
-3.6271 |
0.0000 |
0.0000 |
| H12 |
0.0000 |
0.0000 |
3.8309 |
|
3.8309 |
0.0000 |
0.0000 |
| H13 |
0.0000 |
2.1266 |
-2.6244 |
|
-2.6244 |
2.1266 |
0.0000 |
| H14 |
0.0000 |
-2.1266 |
-2.6244 |
|
-2.6244 |
-2.1266 |
0.0000 |
| H15 |
0.0000 |
2.6837 |
-0.3309 |
|
-0.3309 |
2.6837 |
0.0000 |
| H16 |
0.0000 |
-2.6837 |
-0.3309 |
|
-0.3309 |
-2.6837 |
0.0000 |
| H17 |
0.0000 |
2.1925 |
2.2731 |
|
2.2731 |
2.1925 |
0.0000 |
| H18 |
0.0000 |
-2.1925 |
2.2731 |
|
2.2731 |
-2.1925 |
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 |
| 5.2806 |
1.4160 |
1.4160 |
2.5529 |
2.5529 |
3.1871 |
3.1871 |
4.6112 |
4.6112 |
1.0915 |
6.3665 |
2.1284 |
2.1284 |
3.4732 |
3.4732 |
5.2850 |
5.2850 |
| C2 |
5.2806 |
| 4.8526 |
4.8526 |
3.6777 |
3.6777 |
2.3132 |
2.3132 |
1.4237 |
1.4237 |
6.3721 |
1.0858 |
5.7752 |
5.7752 |
4.0821 |
4.0821 |
2.2427 |
2.2427 |
| C3 |
1.4160 |
4.8526 |
| 2.5647 |
1.4159 |
3.2080 |
2.5492 |
3.2234 |
3.8629 |
4.5712 |
2.1231 |
5.9068 |
1.0899 |
3.4780 |
2.1300 |
4.2782 |
4.3054 |
5.4574 |
| C4 |
1.4160 |
4.8526 |
2.5647 |
| 3.2080 |
1.4159 |
3.2234 |
2.5492 |
4.5712 |
3.8629 |
2.1231 |
5.9068 |
3.4780 |
1.0899 |
4.2782 |
2.1300 |
5.4574 |
4.3054 |
| C5 |
2.5529 |
3.6777 |
1.4159 |
3.2080 |
| 3.2310 |
1.4090 |
2.6246 |
2.5255 |
3.7288 |
3.4676 |
4.6775 |
2.1278 |
4.2743 |
1.0923 |
4.3053 |
2.8901 |
4.7456 |
| C6 |
2.5529 |
3.6777 |
3.2080 |
1.4159 |
3.2310 |
| 2.6246 |
1.4090 |
3.7288 |
2.5255 |
3.4676 |
4.6775 |
4.2743 |
2.1278 |
4.3053 |
1.0923 |
4.7456 |
2.8901 |
| C7 |
3.1871 |
2.3132 |
2.5492 |
3.2234 |
1.4090 |
2.6246 |
|
1.5175 |
1.4253 |
2.3593 |
4.2551 |
3.3579 |
3.4655 |
4.2970 |
2.1210 |
3.5558 |
2.2341 |
3.4125 |
| C8 |
3.1871 |
2.3132 |
3.2234 |
2.5492 |
2.6246 |
1.4090 |
1.5175 |
| 2.3593 |
1.4253 |
4.2551 |
3.3579 |
4.2970 |
3.4655 |
3.5558 |
2.1210 |
3.4125 |
2.2341 |
| C9 |
4.6112 |
1.4237 |
3.8629 |
4.5712 |
2.5255 |
3.7288 |
1.4253 |
2.3593 |
| 2.3293 |
5.6740 |
2.2326 |
4.6510 |
5.6159 |
2.7206 |
4.4614 |
1.0849 |
3.3750 |
| C10 |
4.6112 |
1.4237 |
4.5712 |
3.8629 |
3.7288 |
2.5255 |
2.3593 |
1.4253 |
2.3293 |
| 5.6740 |
2.2326 |
5.6159 |
4.6510 |
4.4614 |
2.7206 |
3.3750 |
1.0849 |
| H11 |
1.0915 |
6.3721 |
2.1231 |
2.1231 |
3.4676 |
3.4676 |
4.2551 |
4.2551 |
5.6740 |
5.6740 |
| 7.4579 |
2.3511 |
2.3511 |
4.2506 |
4.2506 |
6.2944 |
6.2944 |
| H12 |
6.3665 |
1.0858 |
5.9068 |
5.9068 |
4.6775 |
4.6775 |
3.3579 |
3.3579 |
2.2326 |
2.2326 |
7.4579 |
| 6.7965 |
6.7965 |
4.9520 |
4.9520 |
2.6895 |
2.6895 |
| H13 |
2.1284 |
5.7752 |
1.0899 |
3.4780 |
2.1278 |
4.2743 |
3.4655 |
4.2970 |
4.6510 |
5.6159 |
2.3511 |
6.7965 |
| 4.2532 |
2.3602 |
5.3291 |
4.8980 |
6.5299 |
| H14 |
2.1284 |
5.7752 |
3.4780 |
1.0899 |
4.2743 |
2.1278 |
4.2970 |
3.4655 |
5.6159 |
4.6510 |
2.3511 |
6.7965 |
4.2532 |
| 5.3291 |
2.3602 |
6.5299 |
4.8980 |
| H15 |
3.4732 |
4.0821 |
2.1300 |
4.2782 |
1.0923 |
4.3053 |
2.1210 |
3.5558 |
2.7206 |
4.4614 |
4.2506 |
4.9520 |
2.3602 |
5.3291 |
| 5.3675 |
2.6499 |
5.5280 |
| H16 |
3.4732 |
4.0821 |
4.2782 |
2.1300 |
4.3053 |
1.0923 |
3.5558 |
2.1210 |
4.4614 |
2.7206 |
4.2506 |
4.9520 |
5.3291 |
2.3602 |
5.3675 |
| 5.5280 |
2.6499 |
| H17 |
5.2850 |
2.2427 |
4.3054 |
5.4574 |
2.8901 |
4.7456 |
2.2341 |
3.4125 |
1.0849 |
3.3750 |
6.2944 |
2.6895 |
4.8980 |
6.5299 |
2.6499 |
5.5280 |
| 4.3850 |
| H18 |
5.2850 |
2.2427 |
5.4574 |
4.3054 |
4.7456 |
2.8901 |
3.4125 |
2.2341 |
3.3750 |
1.0849 |
6.2944 |
2.6895 |
6.5299 |
4.8980 |
5.5280 |
2.6499 |
4.3850 |
|
Maximum atom distance is 7.4579Å
between atoms H11 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C5 |
128.704 |
|
C1 |
C4 |
C6 |
128.704 |
|
C2 |
C9 |
C7 |
108.569 |
|
C2 |
C10 |
C8 |
108.569 |
|
C3 |
C1 |
C4 |
129.808 |
|
C3 |
C5 |
C7 |
128.944 |
|
C4 |
C6 |
C8 |
128.944 |
|
C5 |
C7 |
C8 |
127.448 |
|
C5 |
C7 |
C9 |
126.007 |
|
C6 |
C8 |
C7 |
127.448 |
|
C6 |
C8 |
C10 |
126.007 |
|
C7 |
C8 |
C10 |
106.545 |
|
C8 |
C7 |
C9 |
106.545 |
|
C9 |
C2 |
C10 |
109.772 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H13 |
115.669 |
|
C1 |
C4 |
H14 |
115.669 |
|
C2 |
C9 |
H17 |
126.229 |
|
C2 |
C10 |
H18 |
126.229 |
|
C3 |
C1 |
H11 |
115.096 |
|
C3 |
C5 |
H15 |
115.654 |
|
C4 |
C1 |
H11 |
115.096 |
|
C4 |
C6 |
H16 |
115.654 |
|
C5 |
C3 |
H13 |
115.626 |
|
C6 |
C4 |
H14 |
115.626 |
|
C7 |
C5 |
H15 |
115.402 |
|
C7 |
C9 |
H17 |
125.202 |
|
C8 |
C6 |
H16 |
115.402 |
|
C8 |
C10 |
H18 |
125.202 |
|
C9 |
C2 |
H12 |
125.114 |
|
C10 |
C2 |
H12 |
125.114 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.