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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 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
HSEh1PBE/6-31G(2df,p)
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 |
1.1750 |
0.9512 |
|
0.9512 |
1.1750 |
0.0000 |
| C3 |
0.0000 |
-1.1750 |
0.9512 |
|
0.9512 |
-1.1750 |
0.0000 |
| C4 |
1.1750 |
0.0000 |
-0.9512 |
|
-0.9512 |
0.0000 |
1.1750 |
| C5 |
-1.1750 |
0.0000 |
-0.9512 |
|
-0.9512 |
0.0000 |
-1.1750 |
| C6 |
0.0000 |
0.7330 |
2.2171 |
|
2.2171 |
0.7330 |
0.0000 |
| C7 |
0.0000 |
-0.7330 |
2.2171 |
|
2.2171 |
-0.7330 |
0.0000 |
| C8 |
0.7330 |
0.0000 |
-2.2171 |
|
-2.2171 |
0.0000 |
0.7330 |
| C9 |
-0.7330 |
0.0000 |
-2.2171 |
|
-2.2171 |
0.0000 |
-0.7330 |
| H10 |
0.0000 |
2.1998 |
0.6045 |
|
0.6045 |
2.1998 |
0.0000 |
| H11 |
0.0000 |
-2.1998 |
0.6045 |
|
0.6045 |
-2.1998 |
0.0000 |
| H12 |
2.1998 |
0.0000 |
-0.6045 |
|
-0.6045 |
0.0000 |
2.1998 |
| H13 |
-2.1998 |
0.0000 |
-0.6045 |
|
-0.6045 |
0.0000 |
-2.1998 |
| H14 |
0.0000 |
1.3487 |
3.1087 |
|
3.1087 |
1.3487 |
0.0000 |
| H15 |
0.0000 |
-1.3487 |
3.1087 |
|
3.1087 |
-1.3487 |
0.0000 |
| H16 |
1.3487 |
0.0000 |
-3.1087 |
|
-3.1087 |
0.0000 |
1.3487 |
| H17 |
-1.3487 |
0.0000 |
-3.1087 |
|
-3.1087 |
0.0000 |
-1.3487 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
C9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.5117 |
1.5117 |
1.5117 |
1.5117 |
2.3351 |
2.3351 |
2.3351 |
2.3351 |
2.2813 |
2.2813 |
2.2813 |
2.2813 |
3.3887 |
3.3887 |
3.3887 |
3.3887 |
| C2 |
1.5117 |
| 2.3499 |
2.5259 |
2.5259 |
1.3408 |
2.2897 |
3.4577 |
3.4577 |
1.0818 |
3.3925 |
2.9393 |
2.9393 |
2.1645 |
3.3202 |
4.4365 |
4.4365 |
| C3 |
1.5117 |
2.3499 |
| 2.5259 |
2.5259 |
2.2897 |
1.3408 |
3.4577 |
3.4577 |
3.3925 |
1.0818 |
2.9393 |
2.9393 |
3.3202 |
2.1645 |
4.4365 |
4.4365 |
| C4 |
1.5117 |
2.5259 |
2.5259 |
| 2.3499 |
3.4577 |
3.4577 |
1.3408 |
2.2897 |
2.9393 |
2.9393 |
1.0818 |
3.3925 |
4.4365 |
4.4365 |
2.1645 |
3.3202 |
| C5 |
1.5117 |
2.5259 |
2.5259 |
2.3499 |
| 3.4577 |
3.4577 |
2.2897 |
1.3408 |
2.9393 |
2.9393 |
3.3925 |
1.0818 |
4.4365 |
4.4365 |
3.3202 |
2.1645 |
| C6 |
2.3351 |
1.3408 |
2.2897 |
3.4577 |
3.4577 |
|
1.4661 |
4.5537 |
4.5537 |
2.1798 |
3.3469 |
3.6521 |
3.6521 |
1.0836 |
2.2647 |
5.5426 |
5.5426 |
| C7 |
2.3351 |
2.2897 |
1.3408 |
3.4577 |
3.4577 |
1.4661 |
| 4.5537 |
4.5537 |
3.3469 |
2.1798 |
3.6521 |
3.6521 |
2.2647 |
1.0836 |
5.5426 |
5.5426 |
| C8 |
2.3351 |
3.4577 |
3.4577 |
1.3408 |
2.2897 |
4.5537 |
4.5537 |
|
1.4661 |
3.6521 |
3.6521 |
2.1798 |
3.3469 |
5.5426 |
5.5426 |
1.0836 |
2.2647 |
| C9 |
2.3351 |
3.4577 |
3.4577 |
2.2897 |
1.3408 |
4.5537 |
4.5537 |
1.4661 |
| 3.6521 |
3.6521 |
3.3469 |
2.1798 |
5.5426 |
5.5426 |
2.2647 |
1.0836 |
| H10 |
2.2813 |
1.0818 |
3.3925 |
2.9393 |
2.9393 |
2.1798 |
3.3469 |
3.6521 |
3.6521 |
| 4.3995 |
3.3376 |
3.3376 |
2.6449 |
4.3431 |
4.5218 |
4.5218 |
| H11 |
2.2813 |
3.3925 |
1.0818 |
2.9393 |
2.9393 |
3.3469 |
2.1798 |
3.6521 |
3.6521 |
4.3995 |
| 3.3376 |
3.3376 |
4.3431 |
2.6449 |
4.5218 |
4.5218 |
| H12 |
2.2813 |
2.9393 |
2.9393 |
1.0818 |
3.3925 |
3.6521 |
3.6521 |
2.1798 |
3.3469 |
3.3376 |
3.3376 |
| 4.3995 |
4.5218 |
4.5218 |
2.6449 |
4.3431 |
| H13 |
2.2813 |
2.9393 |
2.9393 |
3.3925 |
1.0818 |
3.6521 |
3.6521 |
3.3469 |
2.1798 |
3.3376 |
3.3376 |
4.3995 |
| 4.5218 |
4.5218 |
4.3431 |
2.6449 |
| H14 |
3.3887 |
2.1645 |
3.3202 |
4.4365 |
4.4365 |
1.0836 |
2.2647 |
5.5426 |
5.5426 |
2.6449 |
4.3431 |
4.5218 |
4.5218 |
| 2.6974 |
6.5034 |
6.5034 |
| H15 |
3.3887 |
3.3202 |
2.1645 |
4.4365 |
4.4365 |
2.2647 |
1.0836 |
5.5426 |
5.5426 |
4.3431 |
2.6449 |
4.5218 |
4.5218 |
2.6974 |
| 6.5034 |
6.5034 |
| H16 |
3.3887 |
4.4365 |
4.4365 |
2.1645 |
3.3202 |
5.5426 |
5.5426 |
1.0836 |
2.2647 |
4.5218 |
4.5218 |
2.6449 |
4.3431 |
6.5034 |
6.5034 |
| 2.6974 |
| H17 |
3.3887 |
4.4365 |
4.4365 |
3.3202 |
2.1645 |
5.5426 |
5.5426 |
2.2647 |
1.0836 |
4.5218 |
4.5218 |
4.3431 |
2.6449 |
6.5034 |
6.5034 |
2.6974 |
|
Maximum atom distance is 6.5034Å
between atoms H14 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C6 |
109.748 |
|
C1 |
C3 |
C7 |
109.748 |
|
C1 |
C4 |
C8 |
109.748 |
|
C1 |
C5 |
C9 |
109.748 |
|
C2 |
C1 |
C3 |
102.016 |
|
C2 |
C1 |
C4 |
113.323 |
|
C2 |
C1 |
C5 |
113.323 |
|
C2 |
C6 |
C7 |
109.244 |
|
C3 |
C1 |
C4 |
113.323 |
|
C3 |
C1 |
C5 |
113.323 |
|
C3 |
C7 |
C6 |
109.244 |
|
C4 |
C1 |
C5 |
102.016 |
|
C4 |
C8 |
C9 |
109.244 |
|
C5 |
C9 |
C8 |
109.244 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
122.320 |
|
C1 |
C3 |
H11 |
122.320 |
|
C1 |
C4 |
H12 |
122.320 |
|
C1 |
C5 |
H13 |
122.320 |
|
C2 |
C6 |
H14 |
126.131 |
|
C3 |
C7 |
H15 |
126.131 |
|
C4 |
C8 |
H16 |
126.131 |
|
C5 |
C9 |
H17 |
126.131 |
|
C6 |
C2 |
H10 |
127.932 |
|
C6 |
C7 |
H15 |
124.624 |
|
C7 |
C3 |
H11 |
127.932 |
|
C7 |
C6 |
H14 |
124.624 |
|
C8 |
C4 |
H12 |
127.932 |
|
C8 |
C9 |
H17 |
124.624 |
|
C9 |
C5 |
H13 |
127.932 |
|
C9 |
C8 |
H16 |
124.624 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.