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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
mPW1PW91/6-31G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
-2.5021 |
|
-2.5021 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
2.7091 |
|
2.7091 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2649 |
-1.9097 |
|
-1.9097 |
1.2649 |
0.0000 |
| C4 |
0.0000 |
-1.2649 |
-1.9097 |
|
-1.9097 |
-1.2649 |
0.0000 |
| C5 |
0.0000 |
1.5935 |
-0.5525 |
|
-0.5525 |
1.5935 |
0.0000 |
| C6 |
0.0000 |
-1.5935 |
-0.5525 |
|
-0.5525 |
-1.5935 |
0.0000 |
| C7 |
0.0000 |
0.7493 |
0.5527 |
|
0.5527 |
0.7493 |
0.0000 |
| C8 |
0.0000 |
-0.7493 |
0.5527 |
|
0.5527 |
-0.7493 |
0.0000 |
| C9 |
0.0000 |
1.1502 |
1.9017 |
|
1.9017 |
1.1502 |
0.0000 |
| C10 |
0.0000 |
-1.1502 |
1.9017 |
|
1.9017 |
-1.1502 |
0.0000 |
| H11 |
0.0000 |
0.0000 |
-3.5893 |
|
-3.5893 |
0.0000 |
0.0000 |
| H12 |
0.0000 |
0.0000 |
3.7903 |
|
3.7903 |
0.0000 |
0.0000 |
| H13 |
0.0000 |
2.1054 |
-2.5970 |
|
-2.5970 |
2.1054 |
0.0000 |
| H14 |
0.0000 |
-2.1054 |
-2.5970 |
|
-2.5970 |
-2.1054 |
0.0000 |
| H15 |
0.0000 |
2.6574 |
-0.3253 |
|
-0.3253 |
2.6574 |
0.0000 |
| H16 |
0.0000 |
-2.6574 |
-0.3253 |
|
-0.3253 |
-2.6574 |
0.0000 |
| H17 |
0.0000 |
2.1735 |
2.2477 |
|
2.2477 |
2.1735 |
0.0000 |
| H18 |
0.0000 |
-2.1735 |
2.2477 |
|
2.2477 |
-2.1735 |
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 |
| 5.2112 |
1.3968 |
1.3968 |
2.5179 |
2.5179 |
3.1454 |
3.1454 |
4.5516 |
4.5516 |
1.0872 |
6.2925 |
2.1075 |
2.1075 |
3.4352 |
3.4352 |
5.2235 |
5.2235 |
| C2 |
5.2112 |
| 4.7889 |
4.7889 |
3.6301 |
3.6301 |
2.2829 |
2.2829 |
1.4053 |
1.4053 |
6.2984 |
1.0812 |
5.7086 |
5.7086 |
4.0336 |
4.0336 |
2.2220 |
2.2220 |
| C3 |
1.3968 |
4.7889 |
| 2.5298 |
1.3964 |
3.1642 |
2.5158 |
3.1813 |
3.8132 |
4.5122 |
2.1026 |
5.8388 |
1.0857 |
3.4397 |
2.1094 |
4.2303 |
4.2556 |
5.3951 |
| C4 |
1.3968 |
4.7889 |
2.5298 |
| 3.1642 |
1.3964 |
3.1813 |
2.5158 |
4.5122 |
3.8132 |
2.1026 |
5.8388 |
3.4397 |
1.0857 |
4.2303 |
2.1094 |
5.3951 |
4.2556 |
| C5 |
2.5179 |
3.6301 |
1.3964 |
3.1642 |
| 3.1869 |
1.3907 |
2.5904 |
2.4940 |
3.6812 |
3.4295 |
4.6260 |
2.1076 |
4.2263 |
1.0880 |
4.2570 |
2.8597 |
4.6938 |
| C6 |
2.5179 |
3.6301 |
3.1642 |
1.3964 |
3.1869 |
| 2.5904 |
1.3907 |
3.6812 |
2.4940 |
3.4295 |
4.6260 |
4.2263 |
2.1076 |
4.2570 |
1.0880 |
4.6938 |
2.8597 |
| C7 |
3.1454 |
2.2829 |
2.5158 |
3.1813 |
1.3907 |
2.5904 |
|
1.4987 |
1.4073 |
2.3298 |
4.2093 |
3.3232 |
3.4292 |
4.2509 |
2.1004 |
3.5181 |
2.2139 |
3.3788 |
| C8 |
3.1454 |
2.2829 |
3.1813 |
2.5158 |
2.5904 |
1.3907 |
1.4987 |
| 2.3298 |
1.4073 |
4.2093 |
3.3232 |
4.2509 |
3.4292 |
3.5181 |
2.1004 |
3.3788 |
2.2139 |
| C9 |
4.5516 |
1.4053 |
3.8132 |
4.5122 |
2.4940 |
3.6812 |
1.4073 |
2.3298 |
| 2.3004 |
5.6102 |
2.2113 |
4.5990 |
5.5532 |
2.6891 |
4.4111 |
1.0802 |
3.3417 |
| C10 |
4.5516 |
1.4053 |
4.5122 |
3.8132 |
3.6812 |
2.4940 |
2.3298 |
1.4073 |
2.3004 |
| 5.6102 |
2.2113 |
5.5532 |
4.5990 |
4.4111 |
2.6891 |
3.3417 |
1.0802 |
| H11 |
1.0872 |
6.2984 |
2.1026 |
2.1026 |
3.4295 |
3.4295 |
4.2093 |
4.2093 |
5.6102 |
5.6102 |
| 7.3797 |
2.3275 |
2.3275 |
4.2090 |
4.2090 |
6.2286 |
6.2286 |
| H12 |
6.2925 |
1.0812 |
5.8388 |
5.8388 |
4.6260 |
4.6260 |
3.3232 |
3.3232 |
2.2113 |
2.2113 |
7.3797 |
| 6.7254 |
6.7254 |
4.8990 |
4.8990 |
2.6653 |
2.6653 |
| H13 |
2.1075 |
5.7086 |
1.0857 |
3.4397 |
2.1076 |
4.2263 |
3.4292 |
4.2509 |
4.5990 |
5.5532 |
2.3275 |
6.7254 |
| 4.2108 |
2.3378 |
5.2769 |
4.8452 |
6.4638 |
| H14 |
2.1075 |
5.7086 |
3.4397 |
1.0857 |
4.2263 |
2.1076 |
4.2509 |
3.4292 |
5.5532 |
4.5990 |
2.3275 |
6.7254 |
4.2108 |
| 5.2769 |
2.3378 |
6.4638 |
4.8452 |
| H15 |
3.4352 |
4.0336 |
2.1094 |
4.2303 |
1.0880 |
4.2570 |
2.1004 |
3.5181 |
2.6891 |
4.4111 |
4.2090 |
4.8990 |
2.3378 |
5.2769 |
| 5.3148 |
2.6181 |
5.4734 |
| H16 |
3.4352 |
4.0336 |
4.2303 |
2.1094 |
4.2570 |
1.0880 |
3.5181 |
2.1004 |
4.4111 |
2.6891 |
4.2090 |
4.8990 |
5.2769 |
2.3378 |
5.3148 |
| 5.4734 |
2.6181 |
| H17 |
5.2235 |
2.2220 |
4.2556 |
5.3951 |
2.8597 |
4.6938 |
2.2139 |
3.3788 |
1.0802 |
3.3417 |
6.2286 |
2.6653 |
4.8452 |
6.4638 |
2.6181 |
5.4734 |
| 4.3470 |
| H18 |
5.2235 |
2.2220 |
5.3951 |
4.2556 |
4.6938 |
2.8597 |
3.3788 |
2.2139 |
3.3417 |
1.0802 |
6.2286 |
2.6653 |
6.4638 |
4.8452 |
5.4734 |
2.6181 |
4.3470 |
|
Maximum atom distance is 7.3797Å
between atoms H11 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C5 |
128.701 |
|
C1 |
C4 |
C6 |
128.701 |
|
C2 |
C9 |
C7 |
108.517 |
|
C2 |
C10 |
C8 |
108.517 |
|
C3 |
C1 |
C4 |
129.813 |
|
C3 |
C5 |
C7 |
129.022 |
|
C4 |
C6 |
C8 |
129.022 |
|
C5 |
C7 |
C8 |
127.370 |
|
C5 |
C7 |
C9 |
126.081 |
|
C6 |
C8 |
C7 |
127.370 |
|
C6 |
C8 |
C10 |
126.081 |
|
C7 |
C8 |
C10 |
106.549 |
|
C8 |
C7 |
C9 |
106.549 |
|
C9 |
C2 |
C10 |
109.867 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H13 |
115.633 |
|
C1 |
C4 |
H14 |
115.633 |
|
C2 |
C9 |
H17 |
126.253 |
|
C2 |
C10 |
H18 |
126.253 |
|
C3 |
C1 |
H11 |
115.094 |
|
C3 |
C5 |
H15 |
115.664 |
|
C4 |
C1 |
H11 |
115.094 |
|
C4 |
C6 |
H16 |
115.664 |
|
C5 |
C3 |
H13 |
115.665 |
|
C6 |
C4 |
H14 |
115.665 |
|
C7 |
C5 |
H15 |
115.314 |
|
C7 |
C9 |
H17 |
125.230 |
|
C8 |
C6 |
H16 |
115.314 |
|
C8 |
C10 |
H18 |
125.230 |
|
C9 |
C2 |
H12 |
125.066 |
|
C10 |
C2 |
H12 |
125.066 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.