|
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 C9H8 (spiro[4.4]nona-1,3,6,8-tetraene)
1A1 D2D
1910171554
InChI=1S/C9H8/c1-2-6-9(5-1)7-3-4-8-9/h1-8H INChIKey=CLZMRBFGNUYTSN-UHFFFAOYSA-N
B3LYP/CEP-31G
Point group is D2d
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.0000 |
|
0.0000 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.2001 |
0.9702 |
|
0.9702 |
1.2001 |
0.0000 |
| C3 |
0.0000 |
-1.2001 |
0.9702 |
|
0.9702 |
-1.2001 |
0.0000 |
| C4 |
1.2001 |
0.0000 |
-0.9702 |
|
-0.9702 |
0.0000 |
1.2001 |
| C5 |
-1.2001 |
0.0000 |
-0.9702 |
|
-0.9702 |
0.0000 |
-1.2001 |
| C6 |
0.0000 |
0.7483 |
2.2714 |
|
2.2714 |
0.7483 |
0.0000 |
| C7 |
0.0000 |
-0.7483 |
2.2714 |
|
2.2714 |
-0.7483 |
0.0000 |
| C8 |
0.7483 |
0.0000 |
-2.2714 |
|
-2.2714 |
0.0000 |
0.7483 |
| C9 |
-0.7483 |
0.0000 |
-2.2714 |
|
-2.2714 |
0.0000 |
-0.7483 |
| H10 |
0.0000 |
2.2329 |
0.6241 |
|
0.6241 |
2.2329 |
0.0000 |
| H11 |
0.0000 |
-2.2329 |
0.6241 |
|
0.6241 |
-2.2329 |
0.0000 |
| H12 |
2.2329 |
0.0000 |
-0.6241 |
|
-0.6241 |
0.0000 |
2.2329 |
| H13 |
-2.2329 |
0.0000 |
-0.6241 |
|
-0.6241 |
0.0000 |
-2.2329 |
| H14 |
0.0000 |
1.3694 |
3.1679 |
|
3.1679 |
1.3694 |
0.0000 |
| H15 |
0.0000 |
-1.3694 |
3.1679 |
|
3.1679 |
-1.3694 |
0.0000 |
| H16 |
1.3694 |
0.0000 |
-3.1679 |
|
-3.1679 |
0.0000 |
1.3694 |
| H17 |
-1.3694 |
0.0000 |
-3.1679 |
|
-3.1679 |
0.0000 |
-1.3694 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
C9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.5433 |
1.5433 |
1.5433 |
1.5433 |
2.3915 |
2.3915 |
2.3915 |
2.3915 |
2.3185 |
2.3185 |
2.3185 |
2.3185 |
3.4513 |
3.4513 |
3.4513 |
3.4513 |
| C2 |
1.5433 |
| 2.4003 |
2.5780 |
2.5780 |
1.3774 |
2.3430 |
3.5368 |
3.5368 |
1.0892 |
3.4504 |
2.9947 |
2.9947 |
2.2042 |
3.3812 |
4.5211 |
4.5211 |
| C3 |
1.5433 |
2.4003 |
| 2.5780 |
2.5780 |
2.3430 |
1.3774 |
3.5368 |
3.5368 |
3.4504 |
1.0892 |
2.9947 |
2.9947 |
3.3812 |
2.2042 |
4.5211 |
4.5211 |
| C4 |
1.5433 |
2.5780 |
2.5780 |
| 2.4003 |
3.5368 |
3.5368 |
1.3774 |
2.3430 |
2.9947 |
2.9947 |
1.0892 |
3.4504 |
4.5211 |
4.5211 |
2.2042 |
3.3812 |
| C5 |
1.5433 |
2.5780 |
2.5780 |
2.4003 |
| 3.5368 |
3.5368 |
2.3430 |
1.3774 |
2.9947 |
2.9947 |
3.4504 |
1.0892 |
4.5211 |
4.5211 |
3.3812 |
2.2042 |
| C6 |
2.3915 |
1.3774 |
2.3430 |
3.5368 |
3.5368 |
|
1.4967 |
4.6645 |
4.6645 |
2.2175 |
3.4061 |
3.7323 |
3.7323 |
1.0906 |
2.2997 |
5.6588 |
5.6588 |
| C7 |
2.3915 |
2.3430 |
1.3774 |
3.5368 |
3.5368 |
1.4967 |
| 4.6645 |
4.6645 |
3.4061 |
2.2175 |
3.7323 |
3.7323 |
2.2997 |
1.0906 |
5.6588 |
5.6588 |
| C8 |
2.3915 |
3.5368 |
3.5368 |
1.3774 |
2.3430 |
4.6645 |
4.6645 |
|
1.4967 |
3.7323 |
3.7323 |
2.2175 |
3.4061 |
5.6588 |
5.6588 |
1.0906 |
2.2997 |
| C9 |
2.3915 |
3.5368 |
3.5368 |
2.3430 |
1.3774 |
4.6645 |
4.6645 |
1.4967 |
| 3.7323 |
3.7323 |
3.4061 |
2.2175 |
5.6588 |
5.6588 |
2.2997 |
1.0906 |
| H10 |
2.3185 |
1.0892 |
3.4504 |
2.9947 |
2.9947 |
2.2175 |
3.4061 |
3.7323 |
3.7323 |
| 4.4658 |
3.3956 |
3.3956 |
2.6864 |
4.4100 |
4.6088 |
4.6088 |
| H11 |
2.3185 |
3.4504 |
1.0892 |
2.9947 |
2.9947 |
3.4061 |
2.2175 |
3.7323 |
3.7323 |
4.4658 |
| 3.3956 |
3.3956 |
4.4100 |
2.6864 |
4.6088 |
4.6088 |
| H12 |
2.3185 |
2.9947 |
2.9947 |
1.0892 |
3.4504 |
3.7323 |
3.7323 |
2.2175 |
3.4061 |
3.3956 |
3.3956 |
| 4.4658 |
4.6088 |
4.6088 |
2.6864 |
4.4100 |
| H13 |
2.3185 |
2.9947 |
2.9947 |
3.4504 |
1.0892 |
3.7323 |
3.7323 |
3.4061 |
2.2175 |
3.3956 |
3.3956 |
4.4658 |
| 4.6088 |
4.6088 |
4.4100 |
2.6864 |
| H14 |
3.4513 |
2.2042 |
3.3812 |
4.5211 |
4.5211 |
1.0906 |
2.2997 |
5.6588 |
5.6588 |
2.6864 |
4.4100 |
4.6088 |
4.6088 |
| 2.7388 |
6.6253 |
6.6253 |
| H15 |
3.4513 |
3.3812 |
2.2042 |
4.5211 |
4.5211 |
2.2997 |
1.0906 |
5.6588 |
5.6588 |
4.4100 |
2.6864 |
4.6088 |
4.6088 |
2.7388 |
| 6.6253 |
6.6253 |
| H16 |
3.4513 |
4.5211 |
4.5211 |
2.2042 |
3.3812 |
5.6588 |
5.6588 |
1.0906 |
2.2997 |
4.6088 |
4.6088 |
2.6864 |
4.4100 |
6.6253 |
6.6253 |
| 2.7388 |
| H17 |
3.4513 |
4.5211 |
4.5211 |
3.3812 |
2.2042 |
5.6588 |
5.6588 |
2.2997 |
1.0906 |
4.6088 |
4.6088 |
4.4100 |
2.6864 |
6.6253 |
6.6253 |
2.7388 |
|
Maximum atom distance is 6.6253Å
between atoms H14 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C6 |
109.805 |
|
C1 |
C3 |
C7 |
109.805 |
|
C1 |
C4 |
C8 |
109.805 |
|
C1 |
C5 |
C9 |
109.805 |
|
C2 |
C1 |
C3 |
102.095 |
|
C2 |
C1 |
C4 |
113.281 |
|
C2 |
C1 |
C5 |
113.281 |
|
C2 |
C6 |
C7 |
109.147 |
|
C3 |
C1 |
C4 |
113.281 |
|
C3 |
C1 |
C5 |
113.281 |
|
C3 |
C7 |
C6 |
109.147 |
|
C4 |
C1 |
C5 |
102.095 |
|
C4 |
C8 |
C9 |
109.147 |
|
C5 |
C9 |
C8 |
109.147 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
122.522 |
|
C1 |
C3 |
H11 |
122.522 |
|
C1 |
C4 |
H12 |
122.522 |
|
C1 |
C5 |
H13 |
122.522 |
|
C2 |
C6 |
H14 |
126.139 |
|
C3 |
C7 |
H15 |
126.139 |
|
C4 |
C8 |
H16 |
126.139 |
|
C5 |
C9 |
H17 |
126.139 |
|
C6 |
C2 |
H10 |
127.673 |
|
C6 |
C7 |
H15 |
124.713 |
|
C7 |
C3 |
H11 |
127.673 |
|
C7 |
C6 |
H14 |
124.713 |
|
C8 |
C4 |
H12 |
127.673 |
|
C8 |
C9 |
H17 |
124.713 |
|
C9 |
C5 |
H13 |
127.673 |
|
C9 |
C8 |
H16 |
124.713 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.