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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
MP2=FULL/cc-pVDZ
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 |
1.1832 |
0.9474 |
|
0.9474 |
1.1832 |
0.0000 |
| C3 |
0.0000 |
-1.1832 |
0.9474 |
|
0.9474 |
-1.1832 |
0.0000 |
| C4 |
1.1832 |
0.0000 |
-0.9474 |
|
-0.9474 |
0.0000 |
1.1832 |
| C5 |
-1.1832 |
0.0000 |
-0.9474 |
|
-0.9474 |
0.0000 |
-1.1832 |
| C6 |
0.0000 |
0.7372 |
2.2353 |
|
2.2353 |
0.7372 |
0.0000 |
| C7 |
0.0000 |
-0.7372 |
2.2353 |
|
2.2353 |
-0.7372 |
0.0000 |
| C8 |
0.7372 |
0.0000 |
-2.2353 |
|
-2.2353 |
0.0000 |
0.7372 |
| C9 |
-0.7372 |
0.0000 |
-2.2353 |
|
-2.2353 |
0.0000 |
-0.7372 |
| H10 |
0.0000 |
2.2188 |
0.6008 |
|
0.6008 |
2.2188 |
0.0000 |
| H11 |
0.0000 |
-2.2188 |
0.6008 |
|
0.6008 |
-2.2188 |
0.0000 |
| H12 |
2.2188 |
0.0000 |
-0.6008 |
|
-0.6008 |
0.0000 |
2.2188 |
| H13 |
-2.2188 |
0.0000 |
-0.6008 |
|
-0.6008 |
0.0000 |
-2.2188 |
| H14 |
0.0000 |
1.3645 |
3.1300 |
|
3.1300 |
1.3645 |
0.0000 |
| H15 |
0.0000 |
-1.3645 |
3.1300 |
|
3.1300 |
-1.3645 |
0.0000 |
| H16 |
1.3645 |
0.0000 |
-3.1300 |
|
-3.1300 |
0.0000 |
1.3645 |
| H17 |
-1.3645 |
0.0000 |
-3.1300 |
|
-3.1300 |
0.0000 |
-1.3645 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
C9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.5158 |
1.5158 |
1.5158 |
1.5158 |
2.3537 |
2.3537 |
2.3537 |
2.3537 |
2.2987 |
2.2987 |
2.2987 |
2.2987 |
3.4145 |
3.4145 |
3.4145 |
3.4145 |
| C2 |
1.5158 |
| 2.3664 |
2.5279 |
2.5279 |
1.3629 |
2.3123 |
3.4746 |
3.4746 |
1.0920 |
3.4196 |
2.9530 |
2.9530 |
2.1901 |
3.3548 |
4.4595 |
4.4595 |
| C3 |
1.5158 |
2.3664 |
| 2.5279 |
2.5279 |
2.3123 |
1.3629 |
3.4746 |
3.4746 |
3.4196 |
1.0920 |
2.9530 |
2.9530 |
3.3548 |
2.1901 |
4.4595 |
4.4595 |
| C4 |
1.5158 |
2.5279 |
2.5279 |
| 2.3664 |
3.4746 |
3.4746 |
1.3629 |
2.3123 |
2.9530 |
2.9530 |
1.0920 |
3.4196 |
4.4595 |
4.4595 |
2.1901 |
3.3548 |
| C5 |
1.5158 |
2.5279 |
2.5279 |
2.3664 |
| 3.4746 |
3.4746 |
2.3123 |
1.3629 |
2.9530 |
2.9530 |
3.4196 |
1.0920 |
4.4595 |
4.4595 |
3.3548 |
2.1901 |
| C6 |
2.3537 |
1.3629 |
2.3123 |
3.4746 |
3.4746 |
|
1.4745 |
4.5905 |
4.5905 |
2.2060 |
3.3778 |
3.6756 |
3.6756 |
1.0927 |
2.2843 |
5.5850 |
5.5850 |
| C7 |
2.3537 |
2.3123 |
1.3629 |
3.4746 |
3.4746 |
1.4745 |
| 4.5905 |
4.5905 |
3.3778 |
2.2060 |
3.6756 |
3.6756 |
2.2843 |
1.0927 |
5.5850 |
5.5850 |
| C8 |
2.3537 |
3.4746 |
3.4746 |
1.3629 |
2.3123 |
4.5905 |
4.5905 |
|
1.4745 |
3.6756 |
3.6756 |
2.2060 |
3.3778 |
5.5850 |
5.5850 |
1.0927 |
2.2843 |
| C9 |
2.3537 |
3.4746 |
3.4746 |
2.3123 |
1.3629 |
4.5905 |
4.5905 |
1.4745 |
| 3.6756 |
3.6756 |
3.3778 |
2.2060 |
5.5850 |
5.5850 |
2.2843 |
1.0927 |
| H10 |
2.2987 |
1.0920 |
3.4196 |
2.9530 |
2.9530 |
2.2060 |
3.3778 |
3.6756 |
3.6756 |
| 4.4376 |
3.3600 |
3.3600 |
2.6696 |
4.3860 |
4.5502 |
4.5502 |
| H11 |
2.2987 |
3.4196 |
1.0920 |
2.9530 |
2.9530 |
3.3778 |
2.2060 |
3.6756 |
3.6756 |
4.4376 |
| 3.3600 |
3.3600 |
4.3860 |
2.6696 |
4.5502 |
4.5502 |
| H12 |
2.2987 |
2.9530 |
2.9530 |
1.0920 |
3.4196 |
3.6756 |
3.6756 |
2.2060 |
3.3778 |
3.3600 |
3.3600 |
| 4.4376 |
4.5502 |
4.5502 |
2.6696 |
4.3860 |
| H13 |
2.2987 |
2.9530 |
2.9530 |
3.4196 |
1.0920 |
3.6756 |
3.6756 |
3.3778 |
2.2060 |
3.3600 |
3.3600 |
4.4376 |
| 4.5502 |
4.5502 |
4.3860 |
2.6696 |
| H14 |
3.4145 |
2.1901 |
3.3548 |
4.4595 |
4.4595 |
1.0927 |
2.2843 |
5.5850 |
5.5850 |
2.6696 |
4.3860 |
4.5502 |
4.5502 |
| 2.7290 |
6.5507 |
6.5507 |
| H15 |
3.4145 |
3.3548 |
2.1901 |
4.4595 |
4.4595 |
2.2843 |
1.0927 |
5.5850 |
5.5850 |
4.3860 |
2.6696 |
4.5502 |
4.5502 |
2.7290 |
| 6.5507 |
6.5507 |
| H16 |
3.4145 |
4.4595 |
4.4595 |
2.1901 |
3.3548 |
5.5850 |
5.5850 |
1.0927 |
2.2843 |
4.5502 |
4.5502 |
2.6696 |
4.3860 |
6.5507 |
6.5507 |
| 2.7290 |
| H17 |
3.4145 |
4.4595 |
4.4595 |
3.3548 |
2.1901 |
5.5850 |
5.5850 |
2.2843 |
1.0927 |
4.5502 |
4.5502 |
4.3860 |
2.6696 |
6.5507 |
6.5507 |
2.7290 |
|
Maximum atom distance is 6.5507Å
between atoms H14 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C6 |
109.586 |
|
C1 |
C3 |
C7 |
109.586 |
|
C1 |
C4 |
C8 |
109.586 |
|
C1 |
C5 |
C9 |
109.586 |
|
C2 |
C1 |
C3 |
102.629 |
|
C2 |
C1 |
C4 |
112.997 |
|
C2 |
C1 |
C5 |
112.997 |
|
C2 |
C6 |
C7 |
109.100 |
|
C3 |
C1 |
C4 |
112.997 |
|
C3 |
C1 |
C5 |
112.997 |
|
C3 |
C7 |
C6 |
109.100 |
|
C4 |
C1 |
C5 |
102.629 |
|
C4 |
C8 |
C9 |
109.100 |
|
C5 |
C9 |
C8 |
109.100 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
122.809 |
|
C1 |
C3 |
H11 |
122.809 |
|
C1 |
C4 |
H12 |
122.809 |
|
C1 |
C5 |
H13 |
122.809 |
|
C2 |
C6 |
H14 |
125.867 |
|
C3 |
C7 |
H15 |
125.867 |
|
C4 |
C8 |
H16 |
125.867 |
|
C5 |
C9 |
H17 |
125.867 |
|
C6 |
C2 |
H10 |
127.605 |
|
C6 |
C7 |
H15 |
125.033 |
|
C7 |
C3 |
H11 |
127.605 |
|
C7 |
C6 |
H14 |
125.033 |
|
C8 |
C4 |
H12 |
127.605 |
|
C8 |
C9 |
H17 |
125.033 |
|
C9 |
C5 |
H13 |
127.605 |
|
C9 |
C8 |
H16 |
125.033 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.