|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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
CCSD(T)/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 |
-2.5110 |
|
-2.5110 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
2.7162 |
|
2.7162 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2718 |
-1.9162 |
|
-1.9162 |
1.2718 |
0.0000 |
| C4 |
0.0000 |
-1.2718 |
-1.9162 |
|
-1.9162 |
-1.2718 |
0.0000 |
| C5 |
0.0000 |
1.6034 |
-0.5523 |
|
-0.5523 |
1.6034 |
0.0000 |
| C6 |
0.0000 |
-1.6034 |
-0.5523 |
|
-0.5523 |
-1.6034 |
0.0000 |
| C7 |
0.0000 |
0.7520 |
0.5554 |
|
0.5554 |
0.7520 |
0.0000 |
| C8 |
0.0000 |
-0.7520 |
0.5554 |
|
0.5554 |
-0.7520 |
0.0000 |
| C9 |
0.0000 |
1.1541 |
1.9063 |
|
1.9063 |
1.1541 |
0.0000 |
| C10 |
0.0000 |
-1.1541 |
1.9063 |
|
1.9063 |
-1.1541 |
0.0000 |
| H11 |
0.0000 |
0.0000 |
-3.6043 |
|
-3.6043 |
0.0000 |
0.0000 |
| H12 |
0.0000 |
0.0000 |
3.8056 |
|
3.8056 |
0.0000 |
0.0000 |
| H13 |
0.0000 |
2.1169 |
-2.6083 |
|
-2.6083 |
2.1169 |
0.0000 |
| H14 |
0.0000 |
-2.1169 |
-2.6083 |
|
-2.6083 |
-2.1169 |
0.0000 |
| H15 |
0.0000 |
2.6738 |
-0.3221 |
|
-0.3221 |
2.6738 |
0.0000 |
| H16 |
0.0000 |
-2.6738 |
-0.3221 |
|
-0.3221 |
-2.6738 |
0.0000 |
| H17 |
0.0000 |
2.1851 |
2.2549 |
|
2.2549 |
2.1851 |
0.0000 |
| H18 |
0.0000 |
-2.1851 |
2.2549 |
|
2.2549 |
-2.1851 |
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 |
| 5.2272 |
1.4040 |
1.4040 |
2.5312 |
2.5312 |
3.1572 |
3.1572 |
4.5656 |
4.5656 |
1.0934 |
6.3166 |
2.1191 |
2.1191 |
3.4555 |
3.4555 |
5.2429 |
5.2429 |
| C2 |
5.2272 |
| 4.8038 |
4.8038 |
3.6407 |
3.6407 |
2.2879 |
2.2879 |
1.4099 |
1.4099 |
6.3205 |
1.0894 |
5.7299 |
5.7299 |
4.0473 |
4.0473 |
2.2332 |
2.2332 |
| C3 |
1.4040 |
4.8038 |
| 2.5436 |
1.4036 |
3.1823 |
2.5256 |
3.1944 |
3.8243 |
4.5273 |
2.1136 |
5.8615 |
1.0923 |
3.4586 |
2.1229 |
4.2555 |
4.2699 |
5.4174 |
| C4 |
1.4040 |
4.8038 |
2.5436 |
| 3.1823 |
1.4036 |
3.1944 |
2.5256 |
4.5273 |
3.8243 |
2.1136 |
5.8615 |
3.4586 |
1.0923 |
4.2555 |
2.1229 |
5.4174 |
4.2699 |
| C5 |
2.5312 |
3.6407 |
1.4036 |
3.1823 |
| 3.2069 |
1.3971 |
2.6029 |
2.4994 |
3.6944 |
3.4475 |
4.6436 |
2.1191 |
4.2506 |
1.0949 |
4.2834 |
2.8669 |
4.7153 |
| C6 |
2.5312 |
3.6407 |
3.1823 |
1.4036 |
3.2069 |
| 2.6029 |
1.3971 |
3.6944 |
2.4994 |
3.4475 |
4.6436 |
4.2506 |
2.1191 |
4.2834 |
1.0949 |
4.7153 |
2.8669 |
| C7 |
3.1572 |
2.2879 |
2.5256 |
3.1944 |
1.3971 |
2.6029 |
|
1.5040 |
1.4095 |
2.3363 |
4.2271 |
3.3361 |
3.4455 |
4.2708 |
2.1127 |
3.5364 |
2.2231 |
3.3934 |
| C8 |
3.1572 |
2.2879 |
3.1944 |
2.5256 |
2.6029 |
1.3971 |
1.5040 |
| 2.3363 |
1.4095 |
4.2271 |
3.3361 |
4.2708 |
3.4455 |
3.5364 |
2.1127 |
3.3934 |
2.2231 |
| C9 |
4.5656 |
1.4099 |
3.8243 |
4.5273 |
2.4994 |
3.6944 |
1.4095 |
2.3363 |
| 2.3081 |
5.6302 |
2.2224 |
4.6162 |
5.5750 |
2.6973 |
4.4293 |
1.0884 |
3.3573 |
| C10 |
4.5656 |
1.4099 |
4.5273 |
3.8243 |
3.6944 |
2.4994 |
2.3363 |
1.4095 |
2.3081 |
| 5.6302 |
2.2224 |
5.5750 |
4.6162 |
4.4293 |
2.6973 |
3.3573 |
1.0884 |
| H11 |
1.0934 |
6.3205 |
2.1136 |
2.1136 |
3.4475 |
3.4475 |
4.2271 |
4.2271 |
5.6302 |
5.6302 |
| 7.4100 |
2.3395 |
2.3395 |
4.2335 |
4.2335 |
6.2534 |
6.2534 |
| H12 |
6.3166 |
1.0894 |
5.8615 |
5.8615 |
4.6436 |
4.6436 |
3.3361 |
3.3361 |
2.2224 |
2.2224 |
7.4100 |
| 6.7543 |
6.7543 |
4.9181 |
4.9181 |
2.6794 |
2.6794 |
| H13 |
2.1191 |
5.7299 |
1.0923 |
3.4586 |
2.1191 |
4.2506 |
3.4455 |
4.2708 |
4.6162 |
5.5750 |
2.3395 |
6.7543 |
| 4.2337 |
2.3531 |
5.3082 |
4.8637 |
6.4929 |
| H14 |
2.1191 |
5.7299 |
3.4586 |
1.0923 |
4.2506 |
2.1191 |
4.2708 |
3.4455 |
5.5750 |
4.6162 |
2.3395 |
6.7543 |
4.2337 |
| 5.3082 |
2.3531 |
6.4929 |
4.8637 |
| H15 |
3.4555 |
4.0473 |
2.1229 |
4.2555 |
1.0949 |
4.2834 |
2.1127 |
3.5364 |
2.6973 |
4.4293 |
4.2335 |
4.9181 |
2.3531 |
5.3082 |
| 5.3476 |
2.6230 |
5.5000 |
| H16 |
3.4555 |
4.0473 |
4.2555 |
2.1229 |
4.2834 |
1.0949 |
3.5364 |
2.1127 |
4.4293 |
2.6973 |
4.2335 |
4.9181 |
5.3082 |
2.3531 |
5.3476 |
| 5.5000 |
2.6230 |
| H17 |
5.2429 |
2.2332 |
4.2699 |
5.4174 |
2.8669 |
4.7153 |
2.2231 |
3.3934 |
1.0884 |
3.3573 |
6.2534 |
2.6794 |
4.8637 |
6.4929 |
2.6230 |
5.5000 |
| 4.3701 |
| H18 |
5.2429 |
2.2332 |
5.4174 |
4.2699 |
4.7153 |
2.8669 |
3.3934 |
2.2231 |
3.3573 |
1.0884 |
6.2534 |
2.6794 |
6.4929 |
4.8637 |
5.5000 |
2.6230 |
4.3701 |
|
Maximum atom distance is 7.4100Å
between atoms H11 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C5 |
128.730 |
|
C1 |
C4 |
C6 |
128.730 |
|
C2 |
C9 |
C7 |
108.486 |
|
C2 |
C10 |
C8 |
108.486 |
|
C3 |
C1 |
C4 |
129.873 |
|
C3 |
C5 |
C7 |
128.786 |
|
C4 |
C6 |
C8 |
128.786 |
|
C5 |
C7 |
C8 |
127.548 |
|
C5 |
C7 |
C9 |
125.879 |
|
C6 |
C8 |
C7 |
127.548 |
|
C6 |
C8 |
C10 |
125.879 |
|
C7 |
C8 |
C10 |
106.573 |
|
C8 |
C7 |
C9 |
106.573 |
|
C9 |
C2 |
C10 |
109.881 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H13 |
115.617 |
|
C1 |
C4 |
H14 |
115.617 |
|
C2 |
C9 |
H17 |
126.259 |
|
C2 |
C10 |
H18 |
126.259 |
|
C3 |
C1 |
H11 |
115.063 |
|
C3 |
C5 |
H15 |
115.806 |
|
C4 |
C1 |
H11 |
115.063 |
|
C4 |
C6 |
H16 |
115.806 |
|
C5 |
C3 |
H13 |
115.653 |
|
C6 |
C4 |
H14 |
115.653 |
|
C7 |
C5 |
H15 |
115.409 |
|
C7 |
C9 |
H17 |
125.255 |
|
C8 |
C6 |
H16 |
115.409 |
|
C8 |
C10 |
H18 |
125.255 |
|
C9 |
C2 |
H12 |
125.060 |
|
C10 |
C2 |
H12 |
125.060 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.