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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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Geometry for C5H8 (Spiropentane)
1A1 D2D
1910171554
InChI=1S/C5H8/c1-2-5(1)3-4-5/h1-4H2 INChIKey=OGNAOIGAPPSUMG-UHFFFAOYSA-N
B3LYP/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 |
0.7740 |
1.2762 |
|
1.2762 |
0.7740 |
0.0000 |
| C3 |
0.0000 |
-0.7740 |
1.2762 |
|
1.2762 |
-0.7740 |
0.0000 |
| C4 |
-0.7740 |
0.0000 |
-1.2762 |
|
-1.2762 |
0.0000 |
-0.7740 |
| C5 |
0.7740 |
0.0000 |
-1.2762 |
|
-1.2762 |
0.0000 |
0.7740 |
| H6 |
0.9172 |
1.2706 |
1.5732 |
|
1.5732 |
1.2706 |
0.9172 |
| H7 |
-0.9172 |
1.2706 |
1.5732 |
|
1.5732 |
1.2706 |
-0.9172 |
| H8 |
-0.9172 |
-1.2706 |
1.5732 |
|
1.5732 |
-1.2706 |
-0.9172 |
| H9 |
0.9172 |
-1.2706 |
1.5732 |
|
1.5732 |
-1.2706 |
0.9172 |
| H10 |
-1.2706 |
-0.9172 |
-1.5732 |
|
-1.5732 |
-0.9172 |
-1.2706 |
| H11 |
-1.2706 |
0.9172 |
-1.5732 |
|
-1.5732 |
0.9172 |
-1.2706 |
| H12 |
1.2706 |
0.9172 |
-1.5732 |
|
-1.5732 |
0.9172 |
1.2706 |
| H13 |
1.2706 |
-0.9172 |
-1.5732 |
|
-1.5732 |
-0.9172 |
1.2706 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.4926 |
1.4926 |
1.4926 |
1.4926 |
2.2205 |
2.2205 |
2.2205 |
2.2205 |
2.2205 |
2.2205 |
2.2205 |
2.2205 |
| C2 |
1.4926 |
|
1.5481 |
2.7773 |
2.7773 |
1.0845 |
1.0845 |
2.2605 |
2.2605 |
3.5488 |
3.1232 |
3.1232 |
3.5488 |
| C3 |
1.4926 |
1.5481 |
| 2.7773 |
2.7773 |
2.2605 |
2.2605 |
1.0845 |
1.0845 |
3.1232 |
3.5488 |
3.5488 |
3.1232 |
| C4 |
1.4926 |
2.7773 |
2.7773 |
|
1.5481 |
3.5488 |
3.1232 |
3.1232 |
3.5488 |
1.0845 |
1.0845 |
2.2605 |
2.2605 |
| C5 |
1.4926 |
2.7773 |
2.7773 |
1.5481 |
| 3.1232 |
3.5488 |
3.5488 |
3.1232 |
2.2605 |
2.2605 |
1.0845 |
1.0845 |
| H6 |
2.2205 |
1.0845 |
2.2605 |
3.5488 |
3.1232 |
| 1.8344 |
3.1341 |
2.5411 |
4.4128 |
3.8486 |
3.1859 |
3.8486 |
| H7 |
2.2205 |
1.0845 |
2.2605 |
3.1232 |
3.5488 |
1.8344 |
| 2.5411 |
3.1341 |
3.8486 |
3.1859 |
3.8486 |
4.4128 |
| H8 |
2.2205 |
2.2605 |
1.0845 |
3.1232 |
3.5488 |
3.1341 |
2.5411 |
| 1.8344 |
3.1859 |
3.8486 |
4.4128 |
3.8486 |
| H9 |
2.2205 |
2.2605 |
1.0845 |
3.5488 |
3.1232 |
2.5411 |
3.1341 |
1.8344 |
| 3.8486 |
4.4128 |
3.8486 |
3.1859 |
| H10 |
2.2205 |
3.5488 |
3.1232 |
1.0845 |
2.2605 |
4.4128 |
3.8486 |
3.1859 |
3.8486 |
| 1.8344 |
3.1341 |
2.5411 |
| H11 |
2.2205 |
3.1232 |
3.5488 |
1.0845 |
2.2605 |
3.8486 |
3.1859 |
3.8486 |
4.4128 |
1.8344 |
| 2.5411 |
3.1341 |
| H12 |
2.2205 |
3.1232 |
3.5488 |
2.2605 |
1.0845 |
3.1859 |
3.8486 |
4.4128 |
3.8486 |
3.1341 |
2.5411 |
| 1.8344 |
| H13 |
2.2205 |
3.5488 |
3.1232 |
2.2605 |
1.0845 |
3.8486 |
4.4128 |
3.8486 |
3.1859 |
2.5411 |
3.1341 |
1.8344 |
|
Maximum atom distance is 4.4128Å
between atoms H6 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
58.763 |
|
C1 |
C3 |
C2 |
58.763 |
|
C1 |
C4 |
C5 |
58.763 |
|
C1 |
C5 |
C4 |
58.763 |
|
C2 |
C1 |
C3 |
62.475 |
|
C2 |
C1 |
C4 |
136.976 |
|
C2 |
C1 |
C5 |
136.976 |
|
C3 |
C1 |
C4 |
136.976 |
|
C3 |
C1 |
C5 |
136.976 |
|
C4 |
C1 |
C5 |
62.475 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
118.139 |
|
C1 |
C2 |
H7 |
118.139 |
|
C1 |
C3 |
H8 |
118.139 |
|
C1 |
C3 |
H9 |
118.139 |
|
C1 |
C4 |
H10 |
118.139 |
|
C1 |
C4 |
H11 |
118.139 |
|
C1 |
C5 |
H12 |
118.139 |
|
C1 |
C5 |
H13 |
118.139 |
|
C2 |
C3 |
H8 |
117.249 |
|
C2 |
C3 |
H9 |
117.249 |
|
C3 |
C2 |
H6 |
117.249 |
|
C3 |
C2 |
H7 |
117.249 |
|
C4 |
C5 |
H12 |
117.249 |
|
C4 |
C5 |
H13 |
117.249 |
|
C5 |
C4 |
H10 |
117.249 |
|
C5 |
C4 |
H11 |
117.249 |
|
H6 |
C2 |
H7 |
115.513 |
|
H8 |
C3 |
H9 |
115.513 |
|
H10 |
C4 |
H11 |
115.513 |
|
H12 |
C5 |
H13 |
115.513 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.