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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
B97D3/6-311+G(3df,2p)
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 |
1.1826 |
0.9549 |
|
0.9549 |
1.1826 |
0.0000 |
| C3 |
0.0000 |
-1.1826 |
0.9549 |
|
0.9549 |
-1.1826 |
0.0000 |
| C4 |
1.1826 |
0.0000 |
-0.9549 |
|
-0.9549 |
0.0000 |
1.1826 |
| C5 |
-1.1826 |
0.0000 |
-0.9549 |
|
-0.9549 |
0.0000 |
-1.1826 |
| C6 |
0.0000 |
0.7351 |
2.2271 |
|
2.2271 |
0.7351 |
0.0000 |
| C7 |
0.0000 |
-0.7351 |
2.2271 |
|
2.2271 |
-0.7351 |
0.0000 |
| C8 |
0.7351 |
0.0000 |
-2.2271 |
|
-2.2271 |
0.0000 |
0.7351 |
| C9 |
-0.7351 |
0.0000 |
-2.2271 |
|
-2.2271 |
0.0000 |
-0.7351 |
| H10 |
0.0000 |
2.2076 |
0.6067 |
|
0.6067 |
2.2076 |
0.0000 |
| H11 |
0.0000 |
-2.2076 |
0.6067 |
|
0.6067 |
-2.2076 |
0.0000 |
| H12 |
2.2076 |
0.0000 |
-0.6067 |
|
-0.6067 |
0.0000 |
2.2076 |
| H13 |
-2.2076 |
0.0000 |
-0.6067 |
|
-0.6067 |
0.0000 |
-2.2076 |
| H14 |
0.0000 |
1.3507 |
3.1203 |
|
3.1203 |
1.3507 |
0.0000 |
| H15 |
0.0000 |
-1.3507 |
3.1203 |
|
3.1203 |
-1.3507 |
0.0000 |
| H16 |
1.3507 |
0.0000 |
-3.1203 |
|
-3.1203 |
0.0000 |
1.3507 |
| H17 |
-1.3507 |
0.0000 |
-3.1203 |
|
-3.1203 |
0.0000 |
-1.3507 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
C9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.5200 |
1.5200 |
1.5200 |
1.5200 |
2.3452 |
2.3452 |
2.3452 |
2.3452 |
2.2895 |
2.2895 |
2.2895 |
2.2895 |
3.4001 |
3.4001 |
3.4001 |
3.4001 |
| C2 |
1.5200 |
| 2.3652 |
2.5386 |
2.5386 |
1.3486 |
2.3013 |
3.4733 |
3.4733 |
1.0825 |
3.4081 |
2.9514 |
2.9514 |
2.1719 |
3.3327 |
4.4531 |
4.4531 |
| C3 |
1.5200 |
2.3652 |
| 2.5386 |
2.5386 |
2.3013 |
1.3486 |
3.4733 |
3.4733 |
3.4081 |
1.0825 |
2.9514 |
2.9514 |
3.3327 |
2.1719 |
4.4531 |
4.4531 |
| C4 |
1.5200 |
2.5386 |
2.5386 |
| 2.3652 |
3.4733 |
3.4733 |
1.3486 |
2.3013 |
2.9514 |
2.9514 |
1.0825 |
3.4081 |
4.4531 |
4.4531 |
2.1719 |
3.3327 |
| C5 |
1.5200 |
2.5386 |
2.5386 |
2.3652 |
| 3.4733 |
3.4733 |
2.3013 |
1.3486 |
2.9514 |
2.9514 |
3.4081 |
1.0825 |
4.4531 |
4.4531 |
3.3327 |
2.1719 |
| C6 |
2.3452 |
1.3486 |
2.3013 |
3.4733 |
3.4733 |
|
1.4702 |
4.5738 |
4.5738 |
2.1895 |
3.3594 |
3.6666 |
3.6666 |
1.0849 |
2.2690 |
5.5641 |
5.5641 |
| C7 |
2.3452 |
2.3013 |
1.3486 |
3.4733 |
3.4733 |
1.4702 |
| 4.5738 |
4.5738 |
3.3594 |
2.1895 |
3.6666 |
3.6666 |
2.2690 |
1.0849 |
5.5641 |
5.5641 |
| C8 |
2.3452 |
3.4733 |
3.4733 |
1.3486 |
2.3013 |
4.5738 |
4.5738 |
|
1.4702 |
3.6666 |
3.6666 |
2.1895 |
3.3594 |
5.5641 |
5.5641 |
1.0849 |
2.2690 |
| C9 |
2.3452 |
3.4733 |
3.4733 |
2.3013 |
1.3486 |
4.5738 |
4.5738 |
1.4702 |
| 3.6666 |
3.6666 |
3.3594 |
2.1895 |
5.5641 |
5.5641 |
2.2690 |
1.0849 |
| H10 |
2.2895 |
1.0825 |
3.4081 |
2.9514 |
2.9514 |
2.1895 |
3.3594 |
3.6666 |
3.6666 |
| 4.4152 |
3.3495 |
3.3495 |
2.6557 |
4.3566 |
4.5374 |
4.5374 |
| H11 |
2.2895 |
3.4081 |
1.0825 |
2.9514 |
2.9514 |
3.3594 |
2.1895 |
3.6666 |
3.6666 |
4.4152 |
| 3.3495 |
3.3495 |
4.3566 |
2.6557 |
4.5374 |
4.5374 |
| H12 |
2.2895 |
2.9514 |
2.9514 |
1.0825 |
3.4081 |
3.6666 |
3.6666 |
2.1895 |
3.3594 |
3.3495 |
3.3495 |
| 4.4152 |
4.5374 |
4.5374 |
2.6557 |
4.3566 |
| H13 |
2.2895 |
2.9514 |
2.9514 |
3.4081 |
1.0825 |
3.6666 |
3.6666 |
3.3594 |
2.1895 |
3.3495 |
3.3495 |
4.4152 |
| 4.5374 |
4.5374 |
4.3566 |
2.6557 |
| H14 |
3.4001 |
2.1719 |
3.3327 |
4.4531 |
4.4531 |
1.0849 |
2.2690 |
5.5641 |
5.5641 |
2.6557 |
4.3566 |
4.5374 |
4.5374 |
| 2.7015 |
6.5264 |
6.5264 |
| H15 |
3.4001 |
3.3327 |
2.1719 |
4.4531 |
4.4531 |
2.2690 |
1.0849 |
5.5641 |
5.5641 |
4.3566 |
2.6557 |
4.5374 |
4.5374 |
2.7015 |
| 6.5264 |
6.5264 |
| H16 |
3.4001 |
4.4531 |
4.4531 |
2.1719 |
3.3327 |
5.5641 |
5.5641 |
1.0849 |
2.2690 |
4.5374 |
4.5374 |
2.6557 |
4.3566 |
6.5264 |
6.5264 |
| 2.7015 |
| H17 |
3.4001 |
4.4531 |
4.4531 |
3.3327 |
2.1719 |
5.5641 |
5.5641 |
2.2690 |
1.0849 |
4.5374 |
4.5374 |
4.3566 |
2.6557 |
6.5264 |
6.5264 |
2.7015 |
|
Maximum atom distance is 6.5264Å
between atoms H14 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C6 |
109.828 |
|
C1 |
C3 |
C7 |
109.828 |
|
C1 |
C4 |
C8 |
109.828 |
|
C1 |
C5 |
C9 |
109.828 |
|
C2 |
C1 |
C3 |
101.899 |
|
C2 |
C1 |
C4 |
113.385 |
|
C2 |
C1 |
C5 |
113.385 |
|
C2 |
C6 |
C7 |
109.222 |
|
C3 |
C1 |
C4 |
113.385 |
|
C3 |
C1 |
C5 |
113.385 |
|
C3 |
C7 |
C6 |
109.222 |
|
C4 |
C1 |
C5 |
101.899 |
|
C4 |
C8 |
C9 |
109.222 |
|
C5 |
C9 |
C8 |
109.222 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
122.281 |
|
C1 |
C3 |
H11 |
122.281 |
|
C1 |
C4 |
H12 |
122.281 |
|
C1 |
C5 |
H13 |
122.281 |
|
C2 |
C6 |
H14 |
126.326 |
|
C3 |
C7 |
H15 |
126.326 |
|
C4 |
C8 |
H16 |
126.326 |
|
C5 |
C9 |
H17 |
126.326 |
|
C6 |
C2 |
H10 |
127.890 |
|
C6 |
C7 |
H15 |
124.452 |
|
C7 |
C3 |
H11 |
127.890 |
|
C7 |
C6 |
H14 |
124.452 |
|
C8 |
C4 |
H12 |
127.890 |
|
C8 |
C9 |
H17 |
124.452 |
|
C9 |
C5 |
H13 |
127.890 |
|
C9 |
C8 |
H16 |
124.452 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.