|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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
CCD/3-21G*
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 |
1.1971 |
0.9702 |
|
0.9702 |
1.1971 |
0.0000 |
| C3 |
0.0000 |
-1.1971 |
0.9702 |
|
0.9702 |
-1.1971 |
0.0000 |
| C4 |
1.1971 |
0.0000 |
-0.9702 |
|
-0.9702 |
0.0000 |
1.1971 |
| C5 |
-1.1971 |
0.0000 |
-0.9702 |
|
-0.9702 |
0.0000 |
-1.1971 |
| C6 |
0.0000 |
0.7535 |
2.2497 |
|
2.2497 |
0.7535 |
0.0000 |
| C7 |
0.0000 |
-0.7535 |
2.2497 |
|
2.2497 |
-0.7535 |
0.0000 |
| C8 |
0.7535 |
0.0000 |
-2.2497 |
|
-2.2497 |
0.0000 |
0.7535 |
| C9 |
-0.7535 |
0.0000 |
-2.2497 |
|
-2.2497 |
0.0000 |
-0.7535 |
| H10 |
0.0000 |
2.2245 |
0.6195 |
|
0.6195 |
2.2245 |
0.0000 |
| H11 |
0.0000 |
-2.2245 |
0.6195 |
|
0.6195 |
-2.2245 |
0.0000 |
| H12 |
2.2245 |
0.0000 |
-0.6195 |
|
-0.6195 |
0.0000 |
2.2245 |
| H13 |
-2.2245 |
0.0000 |
-0.6195 |
|
-0.6195 |
0.0000 |
-2.2245 |
| H14 |
0.0000 |
1.3647 |
3.1477 |
|
3.1477 |
1.3647 |
0.0000 |
| H15 |
0.0000 |
-1.3647 |
3.1477 |
|
3.1477 |
-1.3647 |
0.0000 |
| H16 |
1.3647 |
0.0000 |
-3.1477 |
|
-3.1477 |
0.0000 |
1.3647 |
| H17 |
-1.3647 |
0.0000 |
-3.1477 |
|
-3.1477 |
0.0000 |
-1.3647 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
C9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.5409 |
1.5409 |
1.5409 |
1.5409 |
2.3726 |
2.3726 |
2.3726 |
2.3726 |
2.3091 |
2.3091 |
2.3091 |
2.3091 |
3.4308 |
3.4308 |
3.4308 |
3.4308 |
| C2 |
1.5409 |
| 2.3942 |
2.5751 |
2.5751 |
1.3543 |
2.3328 |
3.5169 |
3.5169 |
1.0856 |
3.4395 |
2.9846 |
2.9846 |
2.1840 |
3.3622 |
4.5003 |
4.5003 |
| C3 |
1.5409 |
2.3942 |
| 2.5751 |
2.5751 |
2.3328 |
1.3543 |
3.5169 |
3.5169 |
3.4395 |
1.0856 |
2.9846 |
2.9846 |
3.3622 |
2.1840 |
4.5003 |
4.5003 |
| C4 |
1.5409 |
2.5751 |
2.5751 |
| 2.3942 |
3.5169 |
3.5169 |
1.3543 |
2.3328 |
2.9846 |
2.9846 |
1.0856 |
3.4395 |
4.5003 |
4.5003 |
2.1840 |
3.3622 |
| C5 |
1.5409 |
2.5751 |
2.5751 |
2.3942 |
| 3.5169 |
3.5169 |
2.3328 |
1.3543 |
2.9846 |
2.9846 |
3.4395 |
1.0856 |
4.5003 |
4.5003 |
3.3622 |
2.1840 |
| C6 |
2.3726 |
1.3543 |
2.3328 |
3.5169 |
3.5169 |
|
1.5071 |
4.6239 |
4.6239 |
2.1958 |
3.3950 |
3.7079 |
3.7079 |
1.0863 |
2.3007 |
5.6181 |
5.6181 |
| C7 |
2.3726 |
2.3328 |
1.3543 |
3.5169 |
3.5169 |
1.5071 |
| 4.6239 |
4.6239 |
3.3950 |
2.1958 |
3.7079 |
3.7079 |
2.3007 |
1.0863 |
5.6181 |
5.6181 |
| C8 |
2.3726 |
3.5169 |
3.5169 |
1.3543 |
2.3328 |
4.6239 |
4.6239 |
|
1.5071 |
3.7079 |
3.7079 |
2.1958 |
3.3950 |
5.6181 |
5.6181 |
1.0863 |
2.3007 |
| C9 |
2.3726 |
3.5169 |
3.5169 |
2.3328 |
1.3543 |
4.6239 |
4.6239 |
1.5071 |
| 3.7079 |
3.7079 |
3.3950 |
2.1958 |
5.6181 |
5.6181 |
2.3007 |
1.0863 |
| H10 |
2.3091 |
1.0856 |
3.4395 |
2.9846 |
2.9846 |
2.1958 |
3.3950 |
3.7079 |
3.7079 |
| 4.4489 |
3.3810 |
3.3810 |
2.6705 |
4.3902 |
4.5828 |
4.5828 |
| H11 |
2.3091 |
3.4395 |
1.0856 |
2.9846 |
2.9846 |
3.3950 |
2.1958 |
3.7079 |
3.7079 |
4.4489 |
| 3.3810 |
3.3810 |
4.3902 |
2.6705 |
4.5828 |
4.5828 |
| H12 |
2.3091 |
2.9846 |
2.9846 |
1.0856 |
3.4395 |
3.7079 |
3.7079 |
2.1958 |
3.3950 |
3.3810 |
3.3810 |
| 4.4489 |
4.5828 |
4.5828 |
2.6705 |
4.3902 |
| H13 |
2.3091 |
2.9846 |
2.9846 |
3.4395 |
1.0856 |
3.7079 |
3.7079 |
3.3950 |
2.1958 |
3.3810 |
3.3810 |
4.4489 |
| 4.5828 |
4.5828 |
4.3902 |
2.6705 |
| H14 |
3.4308 |
2.1840 |
3.3622 |
4.5003 |
4.5003 |
1.0863 |
2.3007 |
5.6181 |
5.6181 |
2.6705 |
4.3902 |
4.5828 |
4.5828 |
| 2.7294 |
6.5847 |
6.5847 |
| H15 |
3.4308 |
3.3622 |
2.1840 |
4.5003 |
4.5003 |
2.3007 |
1.0863 |
5.6181 |
5.6181 |
4.3902 |
2.6705 |
4.5828 |
4.5828 |
2.7294 |
| 6.5847 |
6.5847 |
| H16 |
3.4308 |
4.5003 |
4.5003 |
2.1840 |
3.3622 |
5.6181 |
5.6181 |
1.0863 |
2.3007 |
4.5828 |
4.5828 |
2.6705 |
4.3902 |
6.5847 |
6.5847 |
| 2.7294 |
| H17 |
3.4308 |
4.5003 |
4.5003 |
3.3622 |
2.1840 |
5.6181 |
5.6181 |
2.3007 |
1.0863 |
4.5828 |
4.5828 |
4.3902 |
2.6705 |
6.5847 |
6.5847 |
2.7294 |
|
Maximum atom distance is 6.5847Å
between atoms H14 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C6 |
109.904 |
|
C1 |
C3 |
C7 |
109.904 |
|
C1 |
C4 |
C8 |
109.904 |
|
C1 |
C5 |
C9 |
109.904 |
|
C2 |
C1 |
C3 |
101.954 |
|
C2 |
C1 |
C4 |
113.355 |
|
C2 |
C1 |
C5 |
113.355 |
|
C2 |
C6 |
C7 |
109.119 |
|
C3 |
C1 |
C4 |
113.355 |
|
C3 |
C1 |
C5 |
113.355 |
|
C3 |
C7 |
C6 |
109.119 |
|
C4 |
C1 |
C5 |
101.954 |
|
C4 |
C8 |
C9 |
109.119 |
|
C5 |
C9 |
C8 |
109.119 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
122.129 |
|
C1 |
C3 |
H11 |
122.129 |
|
C1 |
C4 |
H12 |
122.129 |
|
C1 |
C5 |
H13 |
122.129 |
|
C2 |
C6 |
H14 |
126.643 |
|
C3 |
C7 |
H15 |
126.643 |
|
C4 |
C8 |
H16 |
126.643 |
|
C5 |
C9 |
H17 |
126.643 |
|
C6 |
C2 |
H10 |
127.967 |
|
C6 |
C7 |
H15 |
124.238 |
|
C7 |
C3 |
H11 |
127.967 |
|
C7 |
C6 |
H14 |
124.238 |
|
C8 |
C4 |
H12 |
127.967 |
|
C8 |
C9 |
H17 |
124.238 |
|
C9 |
C5 |
H13 |
127.967 |
|
C9 |
C8 |
H16 |
124.238 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.