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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
PBEPBE/6-31+G**
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 |
1.1857 |
0.9569 |
|
1.1857 |
0.9569 |
0.0000 |
| C3 |
0.0000 |
-1.1857 |
0.9569 |
|
-1.1857 |
0.9569 |
0.0000 |
| C4 |
1.1857 |
0.0000 |
-0.9569 |
|
0.0000 |
-0.9569 |
1.1857 |
| C5 |
-1.1857 |
0.0000 |
-0.9569 |
|
0.0000 |
-0.9569 |
-1.1857 |
| C6 |
0.0000 |
0.7361 |
2.2391 |
|
0.7361 |
2.2391 |
0.0000 |
| C7 |
0.0000 |
-0.7361 |
2.2391 |
|
-0.7361 |
2.2391 |
0.0000 |
| C8 |
0.7361 |
0.0000 |
-2.2391 |
|
0.0000 |
-2.2391 |
0.7361 |
| C9 |
-0.7361 |
0.0000 |
-2.2391 |
|
0.0000 |
-2.2391 |
-0.7361 |
| H10 |
0.0000 |
2.2196 |
0.6086 |
|
2.2196 |
0.6086 |
0.0000 |
| H11 |
0.0000 |
-2.2196 |
0.6086 |
|
-2.2196 |
0.6086 |
0.0000 |
| H12 |
2.2196 |
0.0000 |
-0.6086 |
|
0.0000 |
-0.6086 |
2.2196 |
| H13 |
-2.2196 |
0.0000 |
-0.6086 |
|
0.0000 |
-0.6086 |
-2.2196 |
| H14 |
0.0000 |
1.3589 |
3.1370 |
|
1.3589 |
3.1370 |
0.0000 |
| H15 |
0.0000 |
-1.3589 |
3.1370 |
|
-1.3589 |
3.1370 |
0.0000 |
| H16 |
1.3589 |
0.0000 |
-3.1370 |
|
0.0000 |
-3.1370 |
1.3589 |
| H17 |
-1.3589 |
0.0000 |
-3.1370 |
|
0.0000 |
-3.1370 |
-1.3589 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
C9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.5237 |
1.5237 |
1.5237 |
1.5237 |
2.3570 |
2.3570 |
2.3570 |
2.3570 |
2.3015 |
2.3015 |
2.3015 |
2.3015 |
3.4187 |
3.4187 |
3.4187 |
3.4187 |
| C2 |
1.5237 |
| 2.3714 |
2.5445 |
2.5445 |
1.3588 |
2.3103 |
3.4875 |
3.4875 |
1.0910 |
3.4231 |
2.9637 |
2.9637 |
2.1870 |
3.3508 |
4.4736 |
4.4736 |
| C3 |
1.5237 |
2.3714 |
| 2.5445 |
2.5445 |
2.3103 |
1.3588 |
3.4875 |
3.4875 |
3.4231 |
1.0910 |
2.9637 |
2.9637 |
3.3508 |
2.1870 |
4.4736 |
4.4736 |
| C4 |
1.5237 |
2.5445 |
2.5445 |
| 2.3714 |
3.4875 |
3.4875 |
1.3588 |
2.3103 |
2.9637 |
2.9637 |
1.0910 |
3.4231 |
4.4736 |
4.4736 |
2.1870 |
3.3508 |
| C5 |
1.5237 |
2.5445 |
2.5445 |
2.3714 |
| 3.4875 |
3.4875 |
2.3103 |
1.3588 |
2.9637 |
2.9637 |
3.4231 |
1.0910 |
4.4736 |
4.4736 |
3.3508 |
2.1870 |
| C6 |
2.3570 |
1.3588 |
2.3103 |
3.4875 |
3.4875 |
|
1.4721 |
4.5976 |
4.5976 |
2.2044 |
3.3756 |
3.6848 |
3.6848 |
1.0928 |
2.2793 |
5.5939 |
5.5939 |
| C7 |
2.3570 |
2.3103 |
1.3588 |
3.4875 |
3.4875 |
1.4721 |
| 4.5976 |
4.5976 |
3.3756 |
2.2044 |
3.6848 |
3.6848 |
2.2793 |
1.0928 |
5.5939 |
5.5939 |
| C8 |
2.3570 |
3.4875 |
3.4875 |
1.3588 |
2.3103 |
4.5976 |
4.5976 |
|
1.4721 |
3.6848 |
3.6848 |
2.2044 |
3.3756 |
5.5939 |
5.5939 |
1.0928 |
2.2793 |
| C9 |
2.3570 |
3.4875 |
3.4875 |
2.3103 |
1.3588 |
4.5976 |
4.5976 |
1.4721 |
| 3.6848 |
3.6848 |
3.3756 |
2.2044 |
5.5939 |
5.5939 |
2.2793 |
1.0928 |
| H10 |
2.3015 |
1.0910 |
3.4231 |
2.9637 |
2.9637 |
2.2044 |
3.3756 |
3.6848 |
3.6848 |
| 4.4392 |
3.3667 |
3.3667 |
2.6709 |
4.3816 |
4.5610 |
4.5610 |
| H11 |
2.3015 |
3.4231 |
1.0910 |
2.9637 |
2.9637 |
3.3756 |
2.2044 |
3.6848 |
3.6848 |
4.4392 |
| 3.3667 |
3.3667 |
4.3816 |
2.6709 |
4.5610 |
4.5610 |
| H12 |
2.3015 |
2.9637 |
2.9637 |
1.0910 |
3.4231 |
3.6848 |
3.6848 |
2.2044 |
3.3756 |
3.3667 |
3.3667 |
| 4.4392 |
4.5610 |
4.5610 |
2.6709 |
4.3816 |
| H13 |
2.3015 |
2.9637 |
2.9637 |
3.4231 |
1.0910 |
3.6848 |
3.6848 |
3.3756 |
2.2044 |
3.3667 |
3.3667 |
4.4392 |
| 4.5610 |
4.5610 |
4.3816 |
2.6709 |
| H14 |
3.4187 |
2.1870 |
3.3508 |
4.4736 |
4.4736 |
1.0928 |
2.2793 |
5.5939 |
5.5939 |
2.6709 |
4.3816 |
4.5610 |
4.5610 |
| 2.7178 |
6.5618 |
6.5618 |
| H15 |
3.4187 |
3.3508 |
2.1870 |
4.4736 |
4.4736 |
2.2793 |
1.0928 |
5.5939 |
5.5939 |
4.3816 |
2.6709 |
4.5610 |
4.5610 |
2.7178 |
| 6.5618 |
6.5618 |
| H16 |
3.4187 |
4.4736 |
4.4736 |
2.1870 |
3.3508 |
5.5939 |
5.5939 |
1.0928 |
2.2793 |
4.5610 |
4.5610 |
2.6709 |
4.3816 |
6.5618 |
6.5618 |
| 2.7178 |
| H17 |
3.4187 |
4.4736 |
4.4736 |
3.3508 |
2.1870 |
5.5939 |
5.5939 |
2.2793 |
1.0928 |
4.5610 |
4.5610 |
4.3816 |
2.6709 |
6.5618 |
6.5618 |
2.7178 |
|
Maximum atom distance is 6.5618Å
between atoms H14 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C6 |
109.581 |
|
C1 |
C3 |
C7 |
109.581 |
|
C1 |
C4 |
C8 |
109.581 |
|
C1 |
C5 |
C9 |
109.581 |
|
C2 |
C1 |
C3 |
102.190 |
|
C2 |
C1 |
C4 |
113.230 |
|
C2 |
C1 |
C5 |
113.230 |
|
C2 |
C6 |
C7 |
109.324 |
|
C3 |
C1 |
C4 |
113.230 |
|
C3 |
C1 |
C5 |
113.230 |
|
C3 |
C7 |
C6 |
109.324 |
|
C4 |
C1 |
C5 |
102.190 |
|
C4 |
C8 |
C9 |
109.324 |
|
C5 |
C9 |
C8 |
109.324 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
122.476 |
|
C1 |
C3 |
H11 |
122.476 |
|
C1 |
C4 |
H12 |
122.476 |
|
C1 |
C5 |
H13 |
122.476 |
|
C2 |
C6 |
H14 |
125.928 |
|
C3 |
C7 |
H15 |
125.928 |
|
C4 |
C8 |
H16 |
125.928 |
|
C5 |
C9 |
H17 |
125.928 |
|
C6 |
C2 |
H10 |
127.943 |
|
C6 |
C7 |
H15 |
124.747 |
|
C7 |
C3 |
H11 |
127.943 |
|
C7 |
C6 |
H14 |
124.747 |
|
C8 |
C4 |
H12 |
127.943 |
|
C8 |
C9 |
H17 |
124.747 |
|
C9 |
C5 |
H13 |
127.943 |
|
C9 |
C8 |
H16 |
124.747 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.