|
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
MP2/Def2TZVPP
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 |
1.1749 |
0.9486 |
|
0.9486 |
1.1749 |
0.0000 |
| C3 |
0.0000 |
-1.1749 |
0.9486 |
|
0.9486 |
-1.1749 |
0.0000 |
| C4 |
1.1749 |
0.0000 |
-0.9486 |
|
-0.9486 |
0.0000 |
1.1749 |
| C5 |
-1.1749 |
0.0000 |
-0.9486 |
|
-0.9486 |
0.0000 |
-1.1749 |
| C6 |
0.0000 |
0.7357 |
2.2226 |
|
2.2226 |
0.7357 |
0.0000 |
| C7 |
0.0000 |
-0.7357 |
2.2226 |
|
2.2226 |
-0.7357 |
0.0000 |
| C8 |
0.7357 |
0.0000 |
-2.2226 |
|
-2.2226 |
0.0000 |
0.7357 |
| C9 |
-0.7357 |
0.0000 |
-2.2226 |
|
-2.2226 |
0.0000 |
-0.7357 |
| H10 |
0.0000 |
2.1980 |
0.6034 |
|
0.6034 |
2.1980 |
0.0000 |
| H11 |
0.0000 |
-2.1980 |
0.6034 |
|
0.6034 |
-2.1980 |
0.0000 |
| H12 |
2.1980 |
0.0000 |
-0.6034 |
|
-0.6034 |
0.0000 |
2.1980 |
| H13 |
-2.1980 |
0.0000 |
-0.6034 |
|
-0.6034 |
0.0000 |
-2.1980 |
| H14 |
0.0000 |
1.3500 |
3.1109 |
|
3.1109 |
1.3500 |
0.0000 |
| H15 |
0.0000 |
-1.3500 |
3.1109 |
|
3.1109 |
-1.3500 |
0.0000 |
| H16 |
1.3500 |
0.0000 |
-3.1109 |
|
-3.1109 |
0.0000 |
1.3500 |
| H17 |
-1.3500 |
0.0000 |
-3.1109 |
|
-3.1109 |
0.0000 |
-1.3500 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
C9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.5101 |
1.5101 |
1.5101 |
1.5101 |
2.3412 |
2.3412 |
2.3412 |
2.3412 |
2.2793 |
2.2793 |
2.2793 |
2.2793 |
3.3912 |
3.3912 |
3.3912 |
3.3912 |
| C2 |
1.5101 |
| 2.3498 |
2.5220 |
2.5220 |
1.3476 |
2.2964 |
3.4610 |
3.4610 |
1.0798 |
3.3905 |
2.9361 |
2.9361 |
2.1693 |
3.3242 |
4.4365 |
4.4365 |
| C3 |
1.5101 |
2.3498 |
| 2.5220 |
2.5220 |
2.2964 |
1.3476 |
3.4610 |
3.4610 |
3.3905 |
1.0798 |
2.9361 |
2.9361 |
3.3242 |
2.1693 |
4.4365 |
4.4365 |
| C4 |
1.5101 |
2.5220 |
2.5220 |
| 2.3498 |
3.4610 |
3.4610 |
1.3476 |
2.2964 |
2.9361 |
2.9361 |
1.0798 |
3.3905 |
4.4365 |
4.4365 |
2.1693 |
3.3242 |
| C5 |
1.5101 |
2.5220 |
2.5220 |
2.3498 |
| 3.4610 |
3.4610 |
2.2964 |
1.3476 |
2.9361 |
2.9361 |
3.3905 |
1.0798 |
4.4365 |
4.4365 |
3.3242 |
2.1693 |
| C6 |
2.3412 |
1.3476 |
2.2964 |
3.4610 |
3.4610 |
|
1.4714 |
4.5654 |
4.5654 |
2.1818 |
3.3509 |
3.6550 |
3.6550 |
1.0800 |
2.2670 |
5.5507 |
5.5507 |
| C7 |
2.3412 |
2.2964 |
1.3476 |
3.4610 |
3.4610 |
1.4714 |
| 4.5654 |
4.5654 |
3.3509 |
2.1818 |
3.6550 |
3.6550 |
2.2670 |
1.0800 |
5.5507 |
5.5507 |
| C8 |
2.3412 |
3.4610 |
3.4610 |
1.3476 |
2.2964 |
4.5654 |
4.5654 |
|
1.4714 |
3.6550 |
3.6550 |
2.1818 |
3.3509 |
5.5507 |
5.5507 |
1.0800 |
2.2670 |
| C9 |
2.3412 |
3.4610 |
3.4610 |
2.2964 |
1.3476 |
4.5654 |
4.5654 |
1.4714 |
| 3.6550 |
3.6550 |
3.3509 |
2.1818 |
5.5507 |
5.5507 |
2.2670 |
1.0800 |
| H10 |
2.2793 |
1.0798 |
3.3905 |
2.9361 |
2.9361 |
2.1818 |
3.3509 |
3.6550 |
3.6550 |
| 4.3960 |
3.3345 |
3.3345 |
2.6470 |
4.3446 |
4.5222 |
4.5222 |
| H11 |
2.2793 |
3.3905 |
1.0798 |
2.9361 |
2.9361 |
3.3509 |
2.1818 |
3.6550 |
3.6550 |
4.3960 |
| 3.3345 |
3.3345 |
4.3446 |
2.6470 |
4.5222 |
4.5222 |
| H12 |
2.2793 |
2.9361 |
2.9361 |
1.0798 |
3.3905 |
3.6550 |
3.6550 |
2.1818 |
3.3509 |
3.3345 |
3.3345 |
| 4.3960 |
4.5222 |
4.5222 |
2.6470 |
4.3446 |
| H13 |
2.2793 |
2.9361 |
2.9361 |
3.3905 |
1.0798 |
3.6550 |
3.6550 |
3.3509 |
2.1818 |
3.3345 |
3.3345 |
4.3960 |
| 4.5222 |
4.5222 |
4.3446 |
2.6470 |
| H14 |
3.3912 |
2.1693 |
3.3242 |
4.4365 |
4.4365 |
1.0800 |
2.2670 |
5.5507 |
5.5507 |
2.6470 |
4.3446 |
4.5222 |
4.5222 |
| 2.7000 |
6.5081 |
6.5081 |
| H15 |
3.3912 |
3.3242 |
2.1693 |
4.4365 |
4.4365 |
2.2670 |
1.0800 |
5.5507 |
5.5507 |
4.3446 |
2.6470 |
4.5222 |
4.5222 |
2.7000 |
| 6.5081 |
6.5081 |
| H16 |
3.3912 |
4.4365 |
4.4365 |
2.1693 |
3.3242 |
5.5507 |
5.5507 |
1.0800 |
2.2670 |
4.5222 |
4.5222 |
2.6470 |
4.3446 |
6.5081 |
6.5081 |
| 2.7000 |
| H17 |
3.3912 |
4.4365 |
4.4365 |
3.3242 |
2.1693 |
5.5507 |
5.5507 |
2.2670 |
1.0800 |
4.5222 |
4.5222 |
4.3446 |
2.6470 |
6.5081 |
6.5081 |
2.7000 |
|
Maximum atom distance is 6.5081Å
between atoms H14 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C6 |
109.898 |
|
C1 |
C3 |
C7 |
109.898 |
|
C1 |
C4 |
C8 |
109.898 |
|
C1 |
C5 |
C9 |
109.898 |
|
C2 |
C1 |
C3 |
102.163 |
|
C2 |
C1 |
C4 |
113.244 |
|
C2 |
C1 |
C5 |
113.244 |
|
C2 |
C6 |
C7 |
109.020 |
|
C3 |
C1 |
C4 |
113.244 |
|
C3 |
C1 |
C5 |
113.244 |
|
C3 |
C7 |
C6 |
109.020 |
|
C4 |
C1 |
C5 |
102.163 |
|
C4 |
C8 |
C9 |
109.020 |
|
C5 |
C9 |
C8 |
109.020 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
122.437 |
|
C1 |
C3 |
H11 |
122.437 |
|
C1 |
C4 |
H12 |
122.437 |
|
C1 |
C5 |
H13 |
122.437 |
|
C2 |
C6 |
H14 |
126.312 |
|
C3 |
C7 |
H15 |
126.312 |
|
C4 |
C8 |
H16 |
126.312 |
|
C5 |
C9 |
H17 |
126.312 |
|
C6 |
C2 |
H10 |
127.665 |
|
C6 |
C7 |
H15 |
124.668 |
|
C7 |
C3 |
H11 |
127.665 |
|
C7 |
C6 |
H14 |
124.668 |
|
C8 |
C4 |
H12 |
127.665 |
|
C8 |
C9 |
H17 |
124.668 |
|
C9 |
C5 |
H13 |
127.665 |
|
C9 |
C8 |
H16 |
124.668 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.