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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
HF/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 |
1.1724 |
0.9612 |
|
0.9612 |
1.1724 |
0.0000 |
| C3 |
0.0000 |
-1.1724 |
0.9612 |
|
0.9612 |
-1.1724 |
0.0000 |
| C4 |
1.1724 |
0.0000 |
-0.9612 |
|
-0.9612 |
0.0000 |
1.1724 |
| C5 |
-1.1724 |
0.0000 |
-0.9612 |
|
-0.9612 |
0.0000 |
-1.1724 |
| C6 |
0.0000 |
0.7387 |
2.2099 |
|
2.2099 |
0.7387 |
0.0000 |
| C7 |
0.0000 |
-0.7387 |
2.2099 |
|
2.2099 |
-0.7387 |
0.0000 |
| C8 |
0.7387 |
0.0000 |
-2.2099 |
|
-2.2099 |
0.0000 |
0.7387 |
| C9 |
-0.7387 |
0.0000 |
-2.2099 |
|
-2.2099 |
0.0000 |
-0.7387 |
| H10 |
0.0000 |
2.1906 |
0.6300 |
|
0.6300 |
2.1906 |
0.0000 |
| H11 |
0.0000 |
-2.1906 |
0.6300 |
|
0.6300 |
-2.1906 |
0.0000 |
| H12 |
2.1906 |
0.0000 |
-0.6300 |
|
-0.6300 |
0.0000 |
2.1906 |
| H13 |
-2.1906 |
0.0000 |
-0.6300 |
|
-0.6300 |
0.0000 |
-2.1906 |
| H14 |
0.0000 |
1.3471 |
3.0920 |
|
3.0920 |
1.3471 |
0.0000 |
| H15 |
0.0000 |
-1.3471 |
3.0920 |
|
3.0920 |
-1.3471 |
0.0000 |
| H16 |
1.3471 |
0.0000 |
-3.0920 |
|
-3.0920 |
0.0000 |
1.3471 |
| H17 |
-1.3471 |
0.0000 |
-3.0920 |
|
-3.0920 |
0.0000 |
-1.3471 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
C9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.5160 |
1.5160 |
1.5160 |
1.5160 |
2.3300 |
2.3300 |
2.3300 |
2.3300 |
2.2794 |
2.2794 |
2.2794 |
2.2794 |
3.3727 |
3.3727 |
3.3727 |
3.3727 |
| C2 |
1.5160 |
| 2.3448 |
2.5386 |
2.5386 |
1.3219 |
2.2828 |
3.4606 |
3.4606 |
1.0708 |
3.3793 |
2.9505 |
2.9505 |
2.1380 |
3.2997 |
4.4291 |
4.4291 |
| C3 |
1.5160 |
2.3448 |
| 2.5386 |
2.5386 |
2.2828 |
1.3219 |
3.4606 |
3.4606 |
3.3793 |
1.0708 |
2.9505 |
2.9505 |
3.2997 |
2.1380 |
4.4291 |
4.4291 |
| C4 |
1.5160 |
2.5386 |
2.5386 |
| 2.3448 |
3.4606 |
3.4606 |
1.3219 |
2.2828 |
2.9505 |
2.9505 |
1.0708 |
3.3793 |
4.4291 |
4.4291 |
2.1380 |
3.2997 |
| C5 |
1.5160 |
2.5386 |
2.5386 |
2.3448 |
| 3.4606 |
3.4606 |
2.2828 |
1.3219 |
2.9505 |
2.9505 |
3.3793 |
1.0708 |
4.4291 |
4.4291 |
3.2997 |
2.1380 |
| C6 |
2.3300 |
1.3219 |
2.2828 |
3.4606 |
3.4606 |
|
1.4773 |
4.5415 |
4.5415 |
2.1457 |
3.3282 |
3.6619 |
3.6619 |
1.0716 |
2.2646 |
5.5200 |
5.5200 |
| C7 |
2.3300 |
2.2828 |
1.3219 |
3.4606 |
3.4606 |
1.4773 |
| 4.5415 |
4.5415 |
3.3282 |
2.1457 |
3.6619 |
3.6619 |
2.2646 |
1.0716 |
5.5200 |
5.5200 |
| C8 |
2.3300 |
3.4606 |
3.4606 |
1.3219 |
2.2828 |
4.5415 |
4.5415 |
|
1.4773 |
3.6619 |
3.6619 |
2.1457 |
3.3282 |
5.5200 |
5.5200 |
1.0716 |
2.2646 |
| C9 |
2.3300 |
3.4606 |
3.4606 |
2.2828 |
1.3219 |
4.5415 |
4.5415 |
1.4773 |
| 3.6619 |
3.6619 |
3.3282 |
2.1457 |
5.5200 |
5.5200 |
2.2646 |
1.0716 |
| H10 |
2.2794 |
1.0708 |
3.3793 |
2.9505 |
2.9505 |
2.1457 |
3.3282 |
3.6619 |
3.6619 |
| 4.3813 |
3.3445 |
3.3445 |
2.6025 |
4.3101 |
4.5240 |
4.5240 |
| H11 |
2.2794 |
3.3793 |
1.0708 |
2.9505 |
2.9505 |
3.3282 |
2.1457 |
3.6619 |
3.6619 |
4.3813 |
| 3.3445 |
3.3445 |
4.3101 |
2.6025 |
4.5240 |
4.5240 |
| H12 |
2.2794 |
2.9505 |
2.9505 |
1.0708 |
3.3793 |
3.6619 |
3.6619 |
2.1457 |
3.3282 |
3.3445 |
3.3445 |
| 4.3813 |
4.5240 |
4.5240 |
2.6025 |
4.3101 |
| H13 |
2.2794 |
2.9505 |
2.9505 |
3.3793 |
1.0708 |
3.6619 |
3.6619 |
3.3282 |
2.1457 |
3.3445 |
3.3445 |
4.3813 |
| 4.5240 |
4.5240 |
4.3101 |
2.6025 |
| H14 |
3.3727 |
2.1380 |
3.2997 |
4.4291 |
4.4291 |
1.0716 |
2.2646 |
5.5200 |
5.5200 |
2.6025 |
4.3101 |
4.5240 |
4.5240 |
| 2.6941 |
6.4708 |
6.4708 |
| H15 |
3.3727 |
3.2997 |
2.1380 |
4.4291 |
4.4291 |
2.2646 |
1.0716 |
5.5200 |
5.5200 |
4.3101 |
2.6025 |
4.5240 |
4.5240 |
2.6941 |
| 6.4708 |
6.4708 |
| H16 |
3.3727 |
4.4291 |
4.4291 |
2.1380 |
3.2997 |
5.5200 |
5.5200 |
1.0716 |
2.2646 |
4.5240 |
4.5240 |
2.6025 |
4.3101 |
6.4708 |
6.4708 |
| 2.6941 |
| H17 |
3.3727 |
4.4291 |
4.4291 |
3.2997 |
2.1380 |
5.5200 |
5.5200 |
2.2646 |
1.0716 |
4.5240 |
4.5240 |
4.3101 |
2.6025 |
6.4708 |
6.4708 |
2.6941 |
|
Maximum atom distance is 6.4708Å
between atoms H14 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C6 |
110.192 |
|
C1 |
C3 |
C7 |
110.192 |
|
C1 |
C4 |
C8 |
110.192 |
|
C1 |
C5 |
C9 |
110.192 |
|
C2 |
C1 |
C3 |
101.307 |
|
C2 |
C1 |
C4 |
113.701 |
|
C2 |
C1 |
C5 |
113.701 |
|
C2 |
C6 |
C7 |
109.154 |
|
C3 |
C1 |
C4 |
113.701 |
|
C3 |
C1 |
C5 |
113.701 |
|
C3 |
C7 |
C6 |
109.154 |
|
C4 |
C1 |
C5 |
101.307 |
|
C4 |
C8 |
C9 |
109.154 |
|
C5 |
C9 |
C8 |
109.154 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
122.637 |
|
C1 |
C3 |
H11 |
122.637 |
|
C1 |
C4 |
H12 |
122.637 |
|
C1 |
C5 |
H13 |
122.637 |
|
C2 |
C6 |
H14 |
126.252 |
|
C3 |
C7 |
H15 |
126.252 |
|
C4 |
C8 |
H16 |
126.252 |
|
C5 |
C9 |
H17 |
126.252 |
|
C6 |
C2 |
H10 |
127.171 |
|
C6 |
C7 |
H15 |
124.593 |
|
C7 |
C3 |
H11 |
127.171 |
|
C7 |
C6 |
H14 |
124.593 |
|
C8 |
C4 |
H12 |
127.171 |
|
C8 |
C9 |
H17 |
124.593 |
|
C9 |
C5 |
H13 |
127.171 |
|
C9 |
C8 |
H16 |
124.593 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.