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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 C5H8 (Spiropentane)
1A1 D2D
1910171554
InChI=1S/C5H8/c1-2-5(1)3-4-5/h1-4H2 INChIKey=OGNAOIGAPPSUMG-UHFFFAOYSA-N
HF/CEP-121G
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 |
0.7726 |
1.2817 |
|
1.2817 |
0.7310 |
-0.2501 |
| C3 |
0.0000 |
-0.7726 |
1.2817 |
|
1.2817 |
-0.7310 |
0.2501 |
| C4 |
-0.7726 |
0.0000 |
-1.2817 |
|
-1.2817 |
-0.2501 |
-0.7310 |
| C5 |
0.7726 |
0.0000 |
-1.2817 |
|
-1.2817 |
0.2501 |
0.7310 |
| H6 |
0.9047 |
1.2728 |
1.5823 |
|
1.5823 |
1.4971 |
0.4440 |
| H7 |
-0.9047 |
1.2728 |
1.5823 |
|
1.5823 |
0.9115 |
-1.2680 |
| H8 |
-0.9047 |
-1.2728 |
1.5823 |
|
1.5823 |
-1.4971 |
-0.4440 |
| H9 |
0.9047 |
-1.2728 |
1.5823 |
|
1.5823 |
-0.9115 |
1.2680 |
| H10 |
-1.2728 |
-0.9047 |
-1.5823 |
|
-1.5823 |
-1.2680 |
-0.9115 |
| H11 |
-1.2728 |
0.9047 |
-1.5823 |
|
-1.5823 |
0.4440 |
-1.4971 |
| H12 |
1.2728 |
0.9047 |
-1.5823 |
|
-1.5823 |
1.2680 |
0.9115 |
| H13 |
1.2728 |
-0.9047 |
-1.5823 |
|
-1.5823 |
-0.4440 |
1.4971 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.4966 |
1.4966 |
1.4966 |
1.4966 |
2.2231 |
2.2231 |
2.2231 |
2.2231 |
2.2231 |
2.2231 |
2.2231 |
2.2231 |
| C2 |
1.4966 |
|
1.5452 |
2.7866 |
2.7866 |
1.0766 |
1.0766 |
2.2567 |
2.2567 |
3.5547 |
3.1369 |
3.1369 |
3.5547 |
| C3 |
1.4966 |
1.5452 |
| 2.7866 |
2.7866 |
2.2567 |
2.2567 |
1.0766 |
1.0766 |
3.1369 |
3.5547 |
3.5547 |
3.1369 |
| C4 |
1.4966 |
2.7866 |
2.7866 |
|
1.5452 |
3.5547 |
3.1369 |
3.1369 |
3.5547 |
1.0766 |
1.0766 |
2.2567 |
2.2567 |
| C5 |
1.4966 |
2.7866 |
2.7866 |
1.5452 |
| 3.1369 |
3.5547 |
3.5547 |
3.1369 |
2.2567 |
2.2567 |
1.0766 |
1.0766 |
| H6 |
2.2231 |
1.0766 |
2.2567 |
3.5547 |
3.1369 |
| 1.8094 |
3.1232 |
2.5456 |
4.4156 |
3.8590 |
3.2072 |
3.8590 |
| H7 |
2.2231 |
1.0766 |
2.2567 |
3.1369 |
3.5547 |
1.8094 |
| 2.5456 |
3.1232 |
3.8590 |
3.2072 |
3.8590 |
4.4156 |
| H8 |
2.2231 |
2.2567 |
1.0766 |
3.1369 |
3.5547 |
3.1232 |
2.5456 |
| 1.8094 |
3.2072 |
3.8590 |
4.4156 |
3.8590 |
| H9 |
2.2231 |
2.2567 |
1.0766 |
3.5547 |
3.1369 |
2.5456 |
3.1232 |
1.8094 |
| 3.8590 |
4.4156 |
3.8590 |
3.2072 |
| H10 |
2.2231 |
3.5547 |
3.1369 |
1.0766 |
2.2567 |
4.4156 |
3.8590 |
3.2072 |
3.8590 |
| 1.8094 |
3.1232 |
2.5456 |
| H11 |
2.2231 |
3.1369 |
3.5547 |
1.0766 |
2.2567 |
3.8590 |
3.2072 |
3.8590 |
4.4156 |
1.8094 |
| 2.5456 |
3.1232 |
| H12 |
2.2231 |
3.1369 |
3.5547 |
2.2567 |
1.0766 |
3.2072 |
3.8590 |
4.4156 |
3.8590 |
3.1232 |
2.5456 |
| 1.8094 |
| H13 |
2.2231 |
3.5547 |
3.1369 |
2.2567 |
1.0766 |
3.8590 |
4.4156 |
3.8590 |
3.2072 |
2.5456 |
3.1232 |
1.8094 |
|
Maximum atom distance is 4.4156Å
between atoms H6 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
58.918 |
|
C1 |
C3 |
C2 |
58.918 |
|
C1 |
C4 |
C5 |
58.918 |
|
C1 |
C5 |
C4 |
58.918 |
|
C2 |
C1 |
C3 |
62.163 |
|
C2 |
C1 |
C4 |
137.179 |
|
C2 |
C1 |
C5 |
137.179 |
|
C3 |
C1 |
C4 |
137.179 |
|
C3 |
C1 |
C5 |
137.179 |
|
C4 |
C1 |
C5 |
62.163 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
118.619 |
|
C1 |
C2 |
H7 |
118.619 |
|
C1 |
C3 |
H8 |
118.619 |
|
C1 |
C3 |
H9 |
118.619 |
|
C1 |
C4 |
H10 |
118.619 |
|
C1 |
C4 |
H11 |
118.619 |
|
C1 |
C5 |
H12 |
118.619 |
|
C1 |
C5 |
H13 |
118.619 |
|
C2 |
C3 |
H8 |
117.685 |
|
C2 |
C3 |
H9 |
117.685 |
|
C3 |
C2 |
H6 |
117.685 |
|
C3 |
C2 |
H7 |
117.685 |
|
C4 |
C5 |
H12 |
117.685 |
|
C4 |
C5 |
H13 |
117.685 |
|
C5 |
C4 |
H10 |
117.685 |
|
C5 |
C4 |
H11 |
117.685 |
|
H6 |
C2 |
H7 |
114.353 |
|
H8 |
C3 |
H9 |
114.353 |
|
H10 |
C4 |
H11 |
114.353 |
|
H12 |
C5 |
H13 |
114.353 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.