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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
HF/STO-3G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
-2.4890 |
|
-2.4890 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
2.6920 |
|
2.6920 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2619 |
-1.9029 |
|
-1.9029 |
1.2619 |
0.0000 |
| C4 |
0.0000 |
-1.2619 |
-1.9029 |
|
-1.9029 |
-1.2619 |
0.0000 |
| C5 |
0.0000 |
1.5925 |
-0.5535 |
|
-0.5535 |
1.5925 |
0.0000 |
| C6 |
0.0000 |
-1.5925 |
-0.5535 |
|
-0.5535 |
-1.5925 |
0.0000 |
| C7 |
0.0000 |
0.7508 |
0.5554 |
|
0.5554 |
0.7508 |
0.0000 |
| C8 |
0.0000 |
-0.7508 |
0.5554 |
|
0.5554 |
-0.7508 |
0.0000 |
| C9 |
0.0000 |
1.1413 |
1.8959 |
|
1.8959 |
1.1413 |
0.0000 |
| C10 |
0.0000 |
-1.1413 |
1.8959 |
|
1.8959 |
-1.1413 |
0.0000 |
| H11 |
0.0000 |
0.0000 |
-3.5752 |
|
-3.5752 |
0.0000 |
0.0000 |
| H12 |
0.0000 |
0.0000 |
3.7746 |
|
3.7746 |
0.0000 |
0.0000 |
| H13 |
0.0000 |
2.0966 |
-2.5923 |
|
-2.5923 |
2.0966 |
0.0000 |
| H14 |
0.0000 |
-2.0966 |
-2.5923 |
|
-2.5923 |
-2.0966 |
0.0000 |
| H15 |
0.0000 |
2.6565 |
-0.3312 |
|
-0.3312 |
2.6565 |
0.0000 |
| H16 |
0.0000 |
-2.6565 |
-0.3312 |
|
-0.3312 |
-2.6565 |
0.0000 |
| H17 |
0.0000 |
2.1610 |
2.2457 |
|
2.2457 |
2.1610 |
0.0000 |
| H18 |
0.0000 |
-2.1610 |
2.2457 |
|
2.2457 |
-2.1610 |
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 |
| 5.1810 |
1.3914 |
1.3914 |
2.5064 |
2.5064 |
3.1356 |
3.1356 |
4.5310 |
4.5310 |
1.0861 |
6.2636 |
2.0992 |
2.0992 |
3.4225 |
3.4225 |
5.2046 |
5.2046 |
| C2 |
5.1810 |
| 4.7650 |
4.7650 |
3.6151 |
3.6151 |
2.2647 |
2.2647 |
1.3915 |
1.3915 |
6.2671 |
1.0826 |
5.6850 |
5.6850 |
4.0245 |
4.0245 |
2.2067 |
2.2067 |
| C3 |
1.3914 |
4.7650 |
| 2.5238 |
1.3893 |
3.1573 |
2.5109 |
3.1772 |
3.8008 |
4.4952 |
2.0949 |
5.8160 |
1.0826 |
3.4285 |
2.1012 |
4.2219 |
4.2449 |
5.3784 |
| C4 |
1.3914 |
4.7650 |
2.5238 |
| 3.1573 |
1.3893 |
3.1772 |
2.5109 |
4.4952 |
3.8008 |
2.0949 |
5.8160 |
3.4285 |
1.0826 |
4.2219 |
2.1012 |
5.3784 |
4.2449 |
| C5 |
2.5064 |
3.6151 |
1.3893 |
3.1573 |
| 3.1849 |
1.3921 |
2.5924 |
2.4906 |
3.6706 |
3.4156 |
4.6117 |
2.1002 |
4.2150 |
1.0870 |
4.2548 |
2.8563 |
4.6823 |
| C6 |
2.5064 |
3.6151 |
3.1573 |
1.3893 |
3.1849 |
| 2.5924 |
1.3921 |
3.6706 |
2.4906 |
3.4156 |
4.6117 |
4.2150 |
2.1002 |
4.2548 |
1.0870 |
4.6823 |
2.8563 |
| C7 |
3.1356 |
2.2647 |
2.5109 |
3.1772 |
1.3921 |
2.5924 |
|
1.5016 |
1.3962 |
2.3188 |
4.1982 |
3.3056 |
3.4233 |
4.2445 |
2.1019 |
3.5208 |
2.2013 |
3.3669 |
| C8 |
3.1356 |
2.2647 |
3.1772 |
2.5109 |
2.5924 |
1.3921 |
1.5016 |
| 2.3188 |
1.3962 |
4.1982 |
3.3056 |
4.2445 |
3.4233 |
3.5208 |
2.1019 |
3.3669 |
2.2013 |
| C9 |
4.5310 |
1.3915 |
3.8008 |
4.4952 |
2.4906 |
3.6706 |
1.3962 |
2.3188 |
| 2.2826 |
5.5888 |
2.1982 |
4.5888 |
5.5343 |
2.6937 |
4.4027 |
1.0781 |
3.3208 |
| C10 |
4.5310 |
1.3915 |
4.4952 |
3.8008 |
3.6706 |
2.4906 |
2.3188 |
1.3962 |
2.2826 |
| 5.5888 |
2.1982 |
5.5343 |
4.5888 |
4.4027 |
2.6937 |
3.3208 |
1.0781 |
| H11 |
1.0861 |
6.2671 |
2.0949 |
2.0949 |
3.4156 |
3.4156 |
4.1982 |
4.1982 |
5.5888 |
5.5888 |
| 7.3497 |
2.3156 |
2.3156 |
4.1929 |
4.1929 |
6.2090 |
6.2090 |
| H12 |
6.2636 |
1.0826 |
5.8160 |
5.8160 |
4.6117 |
4.6117 |
3.3056 |
3.3056 |
2.1982 |
2.1982 |
7.3497 |
| 6.7032 |
6.7032 |
4.8903 |
4.8903 |
2.6472 |
2.6472 |
| H13 |
2.0992 |
5.6850 |
1.0826 |
3.4285 |
2.1002 |
4.2150 |
3.4233 |
4.2445 |
4.5888 |
5.5343 |
2.3156 |
6.7032 |
| 4.1933 |
2.3294 |
5.2635 |
4.8384 |
6.4447 |
| H14 |
2.0992 |
5.6850 |
3.4285 |
1.0826 |
4.2150 |
2.1002 |
4.2445 |
3.4233 |
5.5343 |
4.5888 |
2.3156 |
6.7032 |
4.1933 |
| 5.2635 |
2.3294 |
6.4447 |
4.8384 |
| H15 |
3.4225 |
4.0245 |
2.1012 |
4.2219 |
1.0870 |
4.2548 |
2.1019 |
3.5208 |
2.6937 |
4.4027 |
4.1929 |
4.8903 |
2.3294 |
5.2635 |
| 5.3130 |
2.6241 |
5.4634 |
| H16 |
3.4225 |
4.0245 |
4.2219 |
2.1012 |
4.2548 |
1.0870 |
3.5208 |
2.1019 |
4.4027 |
2.6937 |
4.1929 |
4.8903 |
5.2635 |
2.3294 |
5.3130 |
| 5.4634 |
2.6241 |
| H17 |
5.2046 |
2.2067 |
4.2449 |
5.3784 |
2.8563 |
4.6823 |
2.2013 |
3.3669 |
1.0781 |
3.3208 |
6.2090 |
2.6472 |
4.8384 |
6.4447 |
2.6241 |
5.4634 |
| 4.3221 |
| H18 |
5.2046 |
2.2067 |
5.3784 |
4.2449 |
4.6823 |
2.8563 |
3.3669 |
2.2013 |
3.3208 |
1.0781 |
6.2090 |
2.6472 |
6.4447 |
4.8384 |
5.4634 |
2.6241 |
4.3221 |
|
Maximum atom distance is 7.3497Å
between atoms H11 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C5 |
128.678 |
|
C1 |
C4 |
C6 |
128.678 |
|
C2 |
C9 |
C7 |
108.655 |
|
C2 |
C10 |
C8 |
108.655 |
|
C3 |
C1 |
C4 |
130.174 |
|
C3 |
C5 |
C7 |
129.036 |
|
C4 |
C6 |
C8 |
129.036 |
|
C5 |
C7 |
C8 |
127.199 |
|
C5 |
C7 |
C9 |
126.560 |
|
C6 |
C8 |
C7 |
127.199 |
|
C6 |
C8 |
C10 |
126.560 |
|
C7 |
C8 |
C10 |
106.241 |
|
C8 |
C7 |
C9 |
106.241 |
|
C9 |
C2 |
C10 |
110.208 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H13 |
115.535 |
|
C1 |
C4 |
H14 |
115.535 |
|
C2 |
C9 |
H17 |
126.173 |
|
C2 |
C10 |
H18 |
126.173 |
|
C3 |
C1 |
H11 |
114.913 |
|
C3 |
C5 |
H15 |
115.564 |
|
C4 |
C1 |
H11 |
114.913 |
|
C4 |
C6 |
H16 |
115.564 |
|
C5 |
C3 |
H13 |
115.787 |
|
C6 |
C4 |
H14 |
115.787 |
|
C7 |
C5 |
H15 |
115.400 |
|
C7 |
C9 |
H17 |
125.172 |
|
C8 |
C6 |
H16 |
115.400 |
|
C8 |
C10 |
H18 |
125.172 |
|
C9 |
C2 |
H12 |
124.896 |
|
C10 |
C2 |
H12 |
124.896 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.