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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
B3LYPultrafine/cc-pVTZ
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 |
1.1774 |
0.9588 |
|
0.9588 |
1.1774 |
0.0000 |
| C3 |
0.0000 |
-1.1774 |
0.9588 |
|
0.9588 |
-1.1774 |
0.0000 |
| C4 |
1.1774 |
0.0000 |
-0.9588 |
|
-0.9588 |
0.0000 |
1.1774 |
| C5 |
-1.1774 |
0.0000 |
-0.9588 |
|
-0.9588 |
0.0000 |
-1.1774 |
| C6 |
0.0000 |
0.7347 |
2.2231 |
|
2.2231 |
0.7347 |
0.0000 |
| C7 |
0.0000 |
-0.7347 |
2.2231 |
|
2.2231 |
-0.7347 |
0.0000 |
| C8 |
0.7347 |
0.0000 |
-2.2231 |
|
-2.2231 |
0.0000 |
0.7347 |
| C9 |
-0.7347 |
0.0000 |
-2.2231 |
|
-2.2231 |
0.0000 |
-0.7347 |
| H10 |
0.0000 |
2.2015 |
0.6202 |
|
0.6202 |
2.2015 |
0.0000 |
| H11 |
0.0000 |
-2.2015 |
0.6202 |
|
0.6202 |
-2.2015 |
0.0000 |
| H12 |
2.2015 |
0.0000 |
-0.6202 |
|
-0.6202 |
0.0000 |
2.2015 |
| H13 |
-2.2015 |
0.0000 |
-0.6202 |
|
-0.6202 |
0.0000 |
-2.2015 |
| H14 |
0.0000 |
1.3489 |
3.1118 |
|
3.1118 |
1.3489 |
0.0000 |
| H15 |
0.0000 |
-1.3489 |
3.1118 |
|
3.1118 |
-1.3489 |
0.0000 |
| H16 |
1.3489 |
0.0000 |
-3.1118 |
|
-3.1118 |
0.0000 |
1.3489 |
| H17 |
-1.3489 |
0.0000 |
-3.1118 |
|
-3.1118 |
0.0000 |
-1.3489 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
C9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.5184 |
1.5184 |
1.5184 |
1.5184 |
2.3414 |
2.3414 |
2.3414 |
2.3414 |
2.2872 |
2.2872 |
2.2872 |
2.2872 |
3.3915 |
3.3915 |
3.3915 |
3.3915 |
| C2 |
1.5184 |
| 2.3548 |
2.5396 |
2.5396 |
1.3397 |
2.2923 |
3.4714 |
3.4714 |
1.0786 |
3.3958 |
2.9539 |
2.9539 |
2.1598 |
3.3193 |
4.4469 |
4.4469 |
| C3 |
1.5184 |
2.3548 |
| 2.5396 |
2.5396 |
2.2923 |
1.3397 |
3.4714 |
3.4714 |
3.3958 |
1.0786 |
2.9539 |
2.9539 |
3.3193 |
2.1598 |
4.4469 |
4.4469 |
| C4 |
1.5184 |
2.5396 |
2.5396 |
| 2.3548 |
3.4714 |
3.4714 |
1.3397 |
2.2923 |
2.9539 |
2.9539 |
1.0786 |
3.3958 |
4.4469 |
4.4469 |
2.1598 |
3.3193 |
| C5 |
1.5184 |
2.5396 |
2.5396 |
2.3548 |
| 3.4714 |
3.4714 |
2.2923 |
1.3397 |
2.9539 |
2.9539 |
3.3958 |
1.0786 |
4.4469 |
4.4469 |
3.3193 |
2.1598 |
| C6 |
2.3414 |
1.3397 |
2.2923 |
3.4714 |
3.4714 |
|
1.4693 |
4.5661 |
4.5661 |
2.1728 |
3.3452 |
3.6702 |
3.6702 |
1.0802 |
2.2651 |
5.5516 |
5.5516 |
| C7 |
2.3414 |
2.2923 |
1.3397 |
3.4714 |
3.4714 |
1.4693 |
| 4.5661 |
4.5661 |
3.3452 |
2.1728 |
3.6702 |
3.6702 |
2.2651 |
1.0802 |
5.5516 |
5.5516 |
| C8 |
2.3414 |
3.4714 |
3.4714 |
1.3397 |
2.2923 |
4.5661 |
4.5661 |
|
1.4693 |
3.6702 |
3.6702 |
2.1728 |
3.3452 |
5.5516 |
5.5516 |
1.0802 |
2.2651 |
| C9 |
2.3414 |
3.4714 |
3.4714 |
2.2923 |
1.3397 |
4.5661 |
4.5661 |
1.4693 |
| 3.6702 |
3.6702 |
3.3452 |
2.1728 |
5.5516 |
5.5516 |
2.2651 |
1.0802 |
| H10 |
2.2872 |
1.0786 |
3.3958 |
2.9539 |
2.9539 |
2.1728 |
3.3452 |
3.6702 |
3.6702 |
| 4.4030 |
3.3513 |
3.3513 |
2.6335 |
4.3374 |
4.5380 |
4.5380 |
| H11 |
2.2872 |
3.3958 |
1.0786 |
2.9539 |
2.9539 |
3.3452 |
2.1728 |
3.6702 |
3.6702 |
4.4030 |
| 3.3513 |
3.3513 |
4.3374 |
2.6335 |
4.5380 |
4.5380 |
| H12 |
2.2872 |
2.9539 |
2.9539 |
1.0786 |
3.3958 |
3.6702 |
3.6702 |
2.1728 |
3.3452 |
3.3513 |
3.3513 |
| 4.4030 |
4.5380 |
4.5380 |
2.6335 |
4.3374 |
| H13 |
2.2872 |
2.9539 |
2.9539 |
3.3958 |
1.0786 |
3.6702 |
3.6702 |
3.3452 |
2.1728 |
3.3513 |
3.3513 |
4.4030 |
| 4.5380 |
4.5380 |
4.3374 |
2.6335 |
| H14 |
3.3915 |
2.1598 |
3.3193 |
4.4469 |
4.4469 |
1.0802 |
2.2651 |
5.5516 |
5.5516 |
2.6335 |
4.3374 |
4.5380 |
4.5380 |
| 2.6977 |
6.5093 |
6.5093 |
| H15 |
3.3915 |
3.3193 |
2.1598 |
4.4469 |
4.4469 |
2.2651 |
1.0802 |
5.5516 |
5.5516 |
4.3374 |
2.6335 |
4.5380 |
4.5380 |
2.6977 |
| 6.5093 |
6.5093 |
| H16 |
3.3915 |
4.4469 |
4.4469 |
2.1598 |
3.3193 |
5.5516 |
5.5516 |
1.0802 |
2.2651 |
4.5380 |
4.5380 |
2.6335 |
4.3374 |
6.5093 |
6.5093 |
| 2.6977 |
| H17 |
3.3915 |
4.4469 |
4.4469 |
3.3193 |
2.1598 |
5.5516 |
5.5516 |
2.2651 |
1.0802 |
4.5380 |
4.5380 |
4.3374 |
2.6335 |
6.5093 |
6.5093 |
2.6977 |
|
Maximum atom distance is 6.5093Å
between atoms H14 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C6 |
109.856 |
|
C1 |
C3 |
C7 |
109.856 |
|
C1 |
C4 |
C8 |
109.856 |
|
C1 |
C5 |
C9 |
109.856 |
|
C2 |
C1 |
C3 |
101.689 |
|
C2 |
C1 |
C4 |
113.497 |
|
C2 |
C1 |
C5 |
113.497 |
|
C2 |
C6 |
C7 |
109.300 |
|
C3 |
C1 |
C4 |
113.497 |
|
C3 |
C1 |
C5 |
113.497 |
|
C3 |
C7 |
C6 |
109.300 |
|
C4 |
C1 |
C5 |
101.689 |
|
C4 |
C8 |
C9 |
109.300 |
|
C5 |
C9 |
C8 |
109.300 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
122.548 |
|
C1 |
C3 |
H11 |
122.548 |
|
C1 |
C4 |
H12 |
122.548 |
|
C1 |
C5 |
H13 |
122.548 |
|
C2 |
C6 |
H14 |
126.049 |
|
C3 |
C7 |
H15 |
126.049 |
|
C4 |
C8 |
H16 |
126.049 |
|
C5 |
C9 |
H17 |
126.049 |
|
C6 |
C2 |
H10 |
127.596 |
|
C6 |
C7 |
H15 |
124.652 |
|
C7 |
C3 |
H11 |
127.596 |
|
C7 |
C6 |
H14 |
124.652 |
|
C8 |
C4 |
H12 |
127.596 |
|
C8 |
C9 |
H17 |
124.652 |
|
C9 |
C5 |
H13 |
127.596 |
|
C9 |
C8 |
H16 |
124.652 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.