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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
MP2/6-311G**
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 |
1.1805 |
0.9446 |
|
0.9446 |
1.1805 |
0.0000 |
| C3 |
0.0000 |
-1.1805 |
0.9446 |
|
0.9446 |
-1.1805 |
0.0000 |
| C4 |
1.1805 |
0.0000 |
-0.9446 |
|
-0.9446 |
0.0000 |
1.1805 |
| C5 |
-1.1805 |
0.0000 |
-0.9446 |
|
-0.9446 |
0.0000 |
-1.1805 |
| C6 |
0.0000 |
0.7359 |
2.2254 |
|
2.2254 |
0.7359 |
0.0000 |
| C7 |
0.0000 |
-0.7359 |
2.2254 |
|
2.2254 |
-0.7359 |
0.0000 |
| C8 |
0.7359 |
0.0000 |
-2.2254 |
|
-2.2254 |
0.0000 |
0.7359 |
| C9 |
-0.7359 |
0.0000 |
-2.2254 |
|
-2.2254 |
0.0000 |
-0.7359 |
| H10 |
0.0000 |
2.2074 |
0.5967 |
|
0.5967 |
2.2074 |
0.0000 |
| H11 |
0.0000 |
-2.2074 |
0.5967 |
|
0.5967 |
-2.2074 |
0.0000 |
| H12 |
2.2074 |
0.0000 |
-0.5967 |
|
-0.5967 |
0.0000 |
2.2074 |
| H13 |
-2.2074 |
0.0000 |
-0.5967 |
|
-0.5967 |
0.0000 |
-2.2074 |
| H14 |
0.0000 |
1.3569 |
3.1149 |
|
3.1149 |
1.3569 |
0.0000 |
| H15 |
0.0000 |
-1.3569 |
3.1149 |
|
3.1149 |
-1.3569 |
0.0000 |
| H16 |
1.3569 |
0.0000 |
-3.1149 |
|
-3.1149 |
0.0000 |
1.3569 |
| H17 |
-1.3569 |
0.0000 |
-3.1149 |
|
-3.1149 |
0.0000 |
-1.3569 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
C9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.5119 |
1.5119 |
1.5119 |
1.5119 |
2.3439 |
2.3439 |
2.3439 |
2.3439 |
2.2866 |
2.2866 |
2.2866 |
2.2866 |
3.3976 |
3.3976 |
3.3976 |
3.3976 |
| C2 |
1.5119 |
| 2.3610 |
2.5211 |
2.5211 |
1.3558 |
2.3050 |
3.4618 |
3.4618 |
1.0842 |
3.4057 |
2.9397 |
2.9397 |
2.1775 |
3.3390 |
4.4401 |
4.4401 |
| C3 |
1.5119 |
2.3610 |
| 2.5211 |
2.5211 |
2.3050 |
1.3558 |
3.4618 |
3.4618 |
3.4057 |
1.0842 |
2.9397 |
2.9397 |
3.3390 |
2.1775 |
4.4401 |
4.4401 |
| C4 |
1.5119 |
2.5211 |
2.5211 |
| 2.3610 |
3.4618 |
3.4618 |
1.3558 |
2.3050 |
2.9397 |
2.9397 |
1.0842 |
3.4057 |
4.4401 |
4.4401 |
2.1775 |
3.3390 |
| C5 |
1.5119 |
2.5211 |
2.5211 |
2.3610 |
| 3.4618 |
3.4618 |
2.3050 |
1.3558 |
2.9397 |
2.9397 |
3.4057 |
1.0842 |
4.4401 |
4.4401 |
3.3390 |
2.1775 |
| C6 |
2.3439 |
1.3558 |
2.3050 |
3.4618 |
3.4618 |
|
1.4719 |
4.5708 |
4.5708 |
2.1949 |
3.3639 |
3.6576 |
3.6576 |
1.0848 |
2.2740 |
5.5589 |
5.5589 |
| C7 |
2.3439 |
2.3050 |
1.3558 |
3.4618 |
3.4618 |
1.4719 |
| 4.5708 |
4.5708 |
3.3639 |
2.1949 |
3.6576 |
3.6576 |
2.2740 |
1.0848 |
5.5589 |
5.5589 |
| C8 |
2.3439 |
3.4618 |
3.4618 |
1.3558 |
2.3050 |
4.5708 |
4.5708 |
|
1.4719 |
3.6576 |
3.6576 |
2.1949 |
3.3639 |
5.5589 |
5.5589 |
1.0848 |
2.2740 |
| C9 |
2.3439 |
3.4618 |
3.4618 |
2.3050 |
1.3558 |
4.5708 |
4.5708 |
1.4719 |
| 3.6576 |
3.6576 |
3.3639 |
2.1949 |
5.5589 |
5.5589 |
2.2740 |
1.0848 |
| H10 |
2.2866 |
1.0842 |
3.4057 |
2.9397 |
2.9397 |
2.1949 |
3.3639 |
3.6576 |
3.6576 |
| 4.4147 |
3.3420 |
3.3420 |
2.6579 |
4.3641 |
4.5265 |
4.5265 |
| H11 |
2.2866 |
3.4057 |
1.0842 |
2.9397 |
2.9397 |
3.3639 |
2.1949 |
3.6576 |
3.6576 |
4.4147 |
| 3.3420 |
3.3420 |
4.3641 |
2.6579 |
4.5265 |
4.5265 |
| H12 |
2.2866 |
2.9397 |
2.9397 |
1.0842 |
3.4057 |
3.6576 |
3.6576 |
2.1949 |
3.3639 |
3.3420 |
3.3420 |
| 4.4147 |
4.5265 |
4.5265 |
2.6579 |
4.3641 |
| H13 |
2.2866 |
2.9397 |
2.9397 |
3.4057 |
1.0842 |
3.6576 |
3.6576 |
3.3639 |
2.1949 |
3.3420 |
3.3420 |
4.4147 |
| 4.5265 |
4.5265 |
4.3641 |
2.6579 |
| H14 |
3.3976 |
2.1775 |
3.3390 |
4.4401 |
4.4401 |
1.0848 |
2.2740 |
5.5589 |
5.5589 |
2.6579 |
4.3641 |
4.5265 |
4.5265 |
| 2.7138 |
6.5186 |
6.5186 |
| H15 |
3.3976 |
3.3390 |
2.1775 |
4.4401 |
4.4401 |
2.2740 |
1.0848 |
5.5589 |
5.5589 |
4.3641 |
2.6579 |
4.5265 |
4.5265 |
2.7138 |
| 6.5186 |
6.5186 |
| H16 |
3.3976 |
4.4401 |
4.4401 |
2.1775 |
3.3390 |
5.5589 |
5.5589 |
1.0848 |
2.2740 |
4.5265 |
4.5265 |
2.6579 |
4.3641 |
6.5186 |
6.5186 |
| 2.7138 |
| H17 |
3.3976 |
4.4401 |
4.4401 |
3.3390 |
2.1775 |
5.5589 |
5.5589 |
2.2740 |
1.0848 |
4.5265 |
4.5265 |
4.3641 |
2.6579 |
6.5186 |
6.5186 |
2.7138 |
|
Maximum atom distance is 6.5186Å
between atoms H14 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C6 |
109.523 |
|
C1 |
C3 |
C7 |
109.523 |
|
C1 |
C4 |
C8 |
109.523 |
|
C1 |
C5 |
C9 |
109.523 |
|
C2 |
C1 |
C3 |
102.669 |
|
C2 |
C1 |
C4 |
112.976 |
|
C2 |
C1 |
C5 |
112.976 |
|
C2 |
C6 |
C7 |
109.142 |
|
C3 |
C1 |
C4 |
112.976 |
|
C3 |
C1 |
C5 |
112.976 |
|
C3 |
C7 |
C6 |
109.142 |
|
C4 |
C1 |
C5 |
102.669 |
|
C4 |
C8 |
C9 |
109.142 |
|
C5 |
C9 |
C8 |
109.142 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
122.618 |
|
C1 |
C3 |
H11 |
122.618 |
|
C1 |
C4 |
H12 |
122.618 |
|
C1 |
C5 |
H13 |
122.618 |
|
C2 |
C6 |
H14 |
125.938 |
|
C3 |
C7 |
H15 |
125.938 |
|
C4 |
C8 |
H16 |
125.938 |
|
C5 |
C9 |
H17 |
125.938 |
|
C6 |
C2 |
H10 |
127.858 |
|
C6 |
C7 |
H15 |
124.920 |
|
C7 |
C3 |
H11 |
127.858 |
|
C7 |
C6 |
H14 |
124.920 |
|
C8 |
C4 |
H12 |
127.858 |
|
C8 |
C9 |
H17 |
124.920 |
|
C9 |
C5 |
H13 |
127.858 |
|
C9 |
C8 |
H16 |
124.920 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.