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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
wB97X-D/cc-pVDZ
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 |
1.1779 |
0.9573 |
|
0.9573 |
1.1779 |
0.0000 |
| C3 |
0.0000 |
-1.1779 |
0.9573 |
|
0.9573 |
-1.1779 |
0.0000 |
| C4 |
1.1779 |
0.0000 |
-0.9573 |
|
-0.9573 |
0.0000 |
1.1779 |
| C5 |
-1.1779 |
0.0000 |
-0.9573 |
|
-0.9573 |
0.0000 |
-1.1779 |
| C6 |
0.0000 |
0.7383 |
2.2259 |
|
2.2259 |
0.7383 |
0.0000 |
| C7 |
0.0000 |
-0.7383 |
2.2259 |
|
2.2259 |
-0.7383 |
0.0000 |
| C8 |
0.7383 |
0.0000 |
-2.2259 |
|
-2.2259 |
0.0000 |
0.7383 |
| C9 |
-0.7383 |
0.0000 |
-2.2259 |
|
-2.2259 |
0.0000 |
-0.7383 |
| H10 |
0.0000 |
2.2056 |
0.6136 |
|
0.6136 |
2.2056 |
0.0000 |
| H11 |
0.0000 |
-2.2056 |
0.6136 |
|
0.6136 |
-2.2056 |
0.0000 |
| H12 |
2.2056 |
0.0000 |
-0.6136 |
|
-0.6136 |
0.0000 |
2.2056 |
| H13 |
-2.2056 |
0.0000 |
-0.6136 |
|
-0.6136 |
0.0000 |
-2.2056 |
| H14 |
0.0000 |
1.3532 |
3.1189 |
|
3.1189 |
1.3532 |
0.0000 |
| H15 |
0.0000 |
-1.3532 |
3.1189 |
|
3.1189 |
-1.3532 |
0.0000 |
| H16 |
1.3532 |
0.0000 |
-3.1189 |
|
-3.1189 |
0.0000 |
1.3532 |
| H17 |
-1.3532 |
0.0000 |
-3.1189 |
|
-3.1189 |
0.0000 |
-1.3532 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
C9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.5179 |
1.5179 |
1.5179 |
1.5179 |
2.3452 |
2.3452 |
2.3452 |
2.3452 |
2.2893 |
2.2893 |
2.2893 |
2.2893 |
3.3998 |
3.3998 |
3.3998 |
3.3998 |
| C2 |
1.5179 |
| 2.3559 |
2.5378 |
2.5378 |
1.3427 |
2.2981 |
3.4735 |
3.4735 |
1.0836 |
3.4009 |
2.9529 |
2.9529 |
2.1687 |
3.3286 |
4.4535 |
4.4535 |
| C3 |
1.5179 |
2.3559 |
| 2.5378 |
2.5378 |
2.2981 |
1.3427 |
3.4735 |
3.4735 |
3.4009 |
1.0836 |
2.9529 |
2.9529 |
3.3286 |
2.1687 |
4.4535 |
4.4535 |
| C4 |
1.5179 |
2.5378 |
2.5378 |
| 2.3559 |
3.4735 |
3.4735 |
1.3427 |
2.2981 |
2.9529 |
2.9529 |
1.0836 |
3.4009 |
4.4535 |
4.4535 |
2.1687 |
3.3286 |
| C5 |
1.5179 |
2.5378 |
2.5378 |
2.3559 |
| 3.4735 |
3.4735 |
2.2981 |
1.3427 |
2.9529 |
2.9529 |
3.4009 |
1.0836 |
4.4535 |
4.4535 |
3.3286 |
2.1687 |
| C6 |
2.3452 |
1.3427 |
2.2981 |
3.4735 |
3.4735 |
|
1.4765 |
4.5727 |
4.5727 |
2.1801 |
3.3565 |
3.6705 |
3.6705 |
1.0842 |
2.2741 |
5.5627 |
5.5627 |
| C7 |
2.3452 |
2.2981 |
1.3427 |
3.4735 |
3.4735 |
1.4765 |
| 4.5727 |
4.5727 |
3.3565 |
2.1801 |
3.6705 |
3.6705 |
2.2741 |
1.0842 |
5.5627 |
5.5627 |
| C8 |
2.3452 |
3.4735 |
3.4735 |
1.3427 |
2.2981 |
4.5727 |
4.5727 |
|
1.4765 |
3.6705 |
3.6705 |
2.1801 |
3.3565 |
5.5627 |
5.5627 |
1.0842 |
2.2741 |
| C9 |
2.3452 |
3.4735 |
3.4735 |
2.2981 |
1.3427 |
4.5727 |
4.5727 |
1.4765 |
| 3.6705 |
3.6705 |
3.3565 |
2.1801 |
5.5627 |
5.5627 |
2.2741 |
1.0842 |
| H10 |
2.2893 |
1.0836 |
3.4009 |
2.9529 |
2.9529 |
2.1801 |
3.3565 |
3.6705 |
3.6705 |
| 4.4111 |
3.3518 |
3.3518 |
2.6463 |
4.3522 |
4.5417 |
4.5417 |
| H11 |
2.2893 |
3.4009 |
1.0836 |
2.9529 |
2.9529 |
3.3565 |
2.1801 |
3.6705 |
3.6705 |
4.4111 |
| 3.3518 |
3.3518 |
4.3522 |
2.6463 |
4.5417 |
4.5417 |
| H12 |
2.2893 |
2.9529 |
2.9529 |
1.0836 |
3.4009 |
3.6705 |
3.6705 |
2.1801 |
3.3565 |
3.3518 |
3.3518 |
| 4.4111 |
4.5417 |
4.5417 |
2.6463 |
4.3522 |
| H13 |
2.2893 |
2.9529 |
2.9529 |
3.4009 |
1.0836 |
3.6705 |
3.6705 |
3.3565 |
2.1801 |
3.3518 |
3.3518 |
4.4111 |
| 4.5417 |
4.5417 |
4.3522 |
2.6463 |
| H14 |
3.3998 |
2.1687 |
3.3286 |
4.4535 |
4.4535 |
1.0842 |
2.2741 |
5.5627 |
5.5627 |
2.6463 |
4.3522 |
4.5417 |
4.5417 |
| 2.7064 |
6.5247 |
6.5247 |
| H15 |
3.3998 |
3.3286 |
2.1687 |
4.4535 |
4.4535 |
2.2741 |
1.0842 |
5.5627 |
5.5627 |
4.3522 |
2.6463 |
4.5417 |
4.5417 |
2.7064 |
| 6.5247 |
6.5247 |
| H16 |
3.3998 |
4.4535 |
4.4535 |
2.1687 |
3.3286 |
5.5627 |
5.5627 |
1.0842 |
2.2741 |
4.5417 |
4.5417 |
2.6463 |
4.3522 |
6.5247 |
6.5247 |
| 2.7064 |
| H17 |
3.3998 |
4.4535 |
4.4535 |
3.3286 |
2.1687 |
5.5627 |
5.5627 |
2.2741 |
1.0842 |
4.5417 |
4.5417 |
4.3522 |
2.6463 |
6.5247 |
6.5247 |
2.7064 |
|
Maximum atom distance is 6.5247Å
between atoms H14 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C6 |
109.985 |
|
C1 |
C3 |
C7 |
109.985 |
|
C1 |
C4 |
C8 |
109.985 |
|
C1 |
C5 |
C9 |
109.985 |
|
C2 |
C1 |
C3 |
101.801 |
|
C2 |
C1 |
C4 |
113.437 |
|
C2 |
C1 |
C5 |
113.437 |
|
C2 |
C6 |
C7 |
109.114 |
|
C3 |
C1 |
C4 |
113.437 |
|
C3 |
C1 |
C5 |
113.437 |
|
C3 |
C7 |
C6 |
109.114 |
|
C4 |
C1 |
C5 |
101.801 |
|
C4 |
C8 |
C9 |
109.114 |
|
C5 |
C9 |
C8 |
109.114 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
122.408 |
|
C1 |
C3 |
H11 |
122.408 |
|
C1 |
C4 |
H12 |
122.408 |
|
C1 |
C5 |
H13 |
122.408 |
|
C2 |
C6 |
H14 |
126.331 |
|
C3 |
C7 |
H15 |
126.331 |
|
C4 |
C8 |
H16 |
126.331 |
|
C5 |
C9 |
H17 |
126.331 |
|
C6 |
C2 |
H10 |
127.607 |
|
C6 |
C7 |
H15 |
124.554 |
|
C7 |
C3 |
H11 |
127.607 |
|
C7 |
C6 |
H14 |
124.554 |
|
C8 |
C4 |
H12 |
127.607 |
|
C8 |
C9 |
H17 |
124.554 |
|
C9 |
C5 |
H13 |
127.607 |
|
C9 |
C8 |
H16 |
124.554 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.