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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
B3LYP/CEP-121G*
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 |
1.1889 |
0.9650 |
|
0.9650 |
1.1889 |
0.0000 |
| C3 |
0.0000 |
-1.1889 |
0.9650 |
|
0.9650 |
-1.1889 |
0.0000 |
| C4 |
1.1889 |
0.0000 |
-0.9650 |
|
-0.9650 |
0.0000 |
1.1889 |
| C5 |
-1.1889 |
0.0000 |
-0.9650 |
|
-0.9650 |
0.0000 |
-1.1889 |
| C6 |
0.0000 |
0.7426 |
2.2440 |
|
2.2440 |
0.7426 |
0.0000 |
| C7 |
0.0000 |
-0.7426 |
2.2440 |
|
2.2440 |
-0.7426 |
0.0000 |
| C8 |
0.7426 |
0.0000 |
-2.2440 |
|
-2.2440 |
0.0000 |
0.7426 |
| C9 |
-0.7426 |
0.0000 |
-2.2440 |
|
-2.2440 |
0.0000 |
-0.7426 |
| H10 |
0.0000 |
2.2202 |
0.6234 |
|
0.6234 |
2.2202 |
0.0000 |
| H11 |
0.0000 |
-2.2202 |
0.6234 |
|
0.6234 |
-2.2202 |
0.0000 |
| H12 |
2.2202 |
0.0000 |
-0.6234 |
|
-0.6234 |
0.0000 |
2.2202 |
| H13 |
-2.2202 |
0.0000 |
-0.6234 |
|
-0.6234 |
0.0000 |
-2.2202 |
| H14 |
0.0000 |
1.3616 |
3.1389 |
|
3.1389 |
1.3616 |
0.0000 |
| H15 |
0.0000 |
-1.3616 |
3.1389 |
|
3.1389 |
-1.3616 |
0.0000 |
| H16 |
1.3616 |
0.0000 |
-3.1389 |
|
-3.1389 |
0.0000 |
1.3616 |
| H17 |
-1.3616 |
0.0000 |
-3.1389 |
|
-3.1389 |
0.0000 |
-1.3616 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
C9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.5312 |
1.5312 |
1.5312 |
1.5312 |
2.3637 |
2.3637 |
2.3637 |
2.3637 |
2.3060 |
2.3060 |
2.3060 |
2.3060 |
3.4215 |
3.4215 |
3.4215 |
3.4215 |
| C2 |
1.5312 |
| 2.3777 |
2.5597 |
2.5597 |
1.3546 |
2.3166 |
3.5018 |
3.5018 |
1.0864 |
3.4261 |
2.9775 |
2.9775 |
2.1807 |
3.3512 |
4.4844 |
4.4844 |
| C3 |
1.5312 |
2.3777 |
| 2.5597 |
2.5597 |
2.3166 |
1.3546 |
3.5018 |
3.5018 |
3.4261 |
1.0864 |
2.9775 |
2.9775 |
3.3512 |
2.1807 |
4.4844 |
4.4844 |
| C4 |
1.5312 |
2.5597 |
2.5597 |
| 2.3777 |
3.5018 |
3.5018 |
1.3546 |
2.3166 |
2.9775 |
2.9775 |
1.0864 |
3.4261 |
4.4844 |
4.4844 |
2.1807 |
3.3512 |
| C5 |
1.5312 |
2.5597 |
2.5597 |
2.3777 |
| 3.5018 |
3.5018 |
2.3166 |
1.3546 |
2.9775 |
2.9775 |
3.4261 |
1.0864 |
4.4844 |
4.4844 |
3.3512 |
2.1807 |
| C6 |
2.3637 |
1.3546 |
2.3166 |
3.5018 |
3.5018 |
|
1.4853 |
4.6092 |
4.6092 |
2.1931 |
3.3771 |
3.7017 |
3.7017 |
1.0881 |
2.2866 |
5.6019 |
5.6019 |
| C7 |
2.3637 |
2.3166 |
1.3546 |
3.5018 |
3.5018 |
1.4853 |
| 4.6092 |
4.6092 |
3.3771 |
2.1931 |
3.7017 |
3.7017 |
2.2866 |
1.0881 |
5.6019 |
5.6019 |
| C8 |
2.3637 |
3.5018 |
3.5018 |
1.3546 |
2.3166 |
4.6092 |
4.6092 |
|
1.4853 |
3.7017 |
3.7017 |
2.1931 |
3.3771 |
5.6019 |
5.6019 |
1.0881 |
2.2866 |
| C9 |
2.3637 |
3.5018 |
3.5018 |
2.3166 |
1.3546 |
4.6092 |
4.6092 |
1.4853 |
| 3.7017 |
3.7017 |
3.3771 |
2.1931 |
5.6019 |
5.6019 |
2.2866 |
1.0881 |
| H10 |
2.3060 |
1.0864 |
3.4261 |
2.9775 |
2.9775 |
2.1931 |
3.3771 |
3.7017 |
3.7017 |
| 4.4403 |
3.3783 |
3.3783 |
2.6580 |
4.3769 |
4.5758 |
4.5758 |
| H11 |
2.3060 |
3.4261 |
1.0864 |
2.9775 |
2.9775 |
3.3771 |
2.1931 |
3.7017 |
3.7017 |
4.4403 |
| 3.3783 |
3.3783 |
4.3769 |
2.6580 |
4.5758 |
4.5758 |
| H12 |
2.3060 |
2.9775 |
2.9775 |
1.0864 |
3.4261 |
3.7017 |
3.7017 |
2.1931 |
3.3771 |
3.3783 |
3.3783 |
| 4.4403 |
4.5758 |
4.5758 |
2.6580 |
4.3769 |
| H13 |
2.3060 |
2.9775 |
2.9775 |
3.4261 |
1.0864 |
3.7017 |
3.7017 |
3.3771 |
2.1931 |
3.3783 |
3.3783 |
4.4403 |
| 4.5758 |
4.5758 |
4.3769 |
2.6580 |
| H14 |
3.4215 |
2.1807 |
3.3512 |
4.4844 |
4.4844 |
1.0881 |
2.2866 |
5.6019 |
5.6019 |
2.6580 |
4.3769 |
4.5758 |
4.5758 |
| 2.7231 |
6.5665 |
6.5665 |
| H15 |
3.4215 |
3.3512 |
2.1807 |
4.4844 |
4.4844 |
2.2866 |
1.0881 |
5.6019 |
5.6019 |
4.3769 |
2.6580 |
4.5758 |
4.5758 |
2.7231 |
| 6.5665 |
6.5665 |
| H16 |
3.4215 |
4.4844 |
4.4844 |
2.1807 |
3.3512 |
5.6019 |
5.6019 |
1.0881 |
2.2866 |
4.5758 |
4.5758 |
2.6580 |
4.3769 |
6.5665 |
6.5665 |
| 2.7231 |
| H17 |
3.4215 |
4.4844 |
4.4844 |
3.3512 |
2.1807 |
5.6019 |
5.6019 |
2.2866 |
1.0881 |
4.5758 |
4.5758 |
4.3769 |
2.6580 |
6.5665 |
6.5665 |
2.7231 |
|
Maximum atom distance is 6.5665Å
between atoms H14 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C6 |
109.833 |
|
C1 |
C3 |
C7 |
109.833 |
|
C1 |
C4 |
C8 |
109.833 |
|
C1 |
C5 |
C9 |
109.833 |
|
C2 |
C1 |
C3 |
101.866 |
|
C2 |
C1 |
C4 |
113.402 |
|
C2 |
C1 |
C5 |
113.402 |
|
C2 |
C6 |
C7 |
109.234 |
|
C3 |
C1 |
C4 |
113.402 |
|
C3 |
C1 |
C5 |
113.402 |
|
C3 |
C7 |
C6 |
109.234 |
|
C4 |
C1 |
C5 |
101.866 |
|
C4 |
C8 |
C9 |
109.234 |
|
C5 |
C9 |
C8 |
109.234 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
122.604 |
|
C1 |
C3 |
H11 |
122.604 |
|
C1 |
C4 |
H12 |
122.604 |
|
C1 |
C5 |
H13 |
122.604 |
|
C2 |
C6 |
H14 |
126.098 |
|
C3 |
C7 |
H15 |
126.098 |
|
C4 |
C8 |
H16 |
126.098 |
|
C5 |
C9 |
H17 |
126.098 |
|
C6 |
C2 |
H10 |
127.563 |
|
C6 |
C7 |
H15 |
124.668 |
|
C7 |
C3 |
H11 |
127.563 |
|
C7 |
C6 |
H14 |
124.668 |
|
C8 |
C4 |
H12 |
127.563 |
|
C8 |
C9 |
H17 |
124.668 |
|
C9 |
C5 |
H13 |
127.563 |
|
C9 |
C8 |
H16 |
124.668 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.