|
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 C5H8 (Spiropentane)
1A1 D2D
1910171554
InChI=1S/C5H8/c1-2-5(1)3-4-5/h1-4H2 INChIKey=OGNAOIGAPPSUMG-UHFFFAOYSA-N
wB97X-D/TZVP
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 |
0.7612 |
1.2642 |
|
1.2642 |
0.7566 |
-0.0841 |
| C3 |
0.0000 |
-0.7612 |
1.2642 |
|
1.2642 |
-0.7566 |
0.0841 |
| C4 |
-0.7612 |
0.0000 |
-1.2642 |
|
-1.2642 |
-0.0841 |
-0.7566 |
| C5 |
0.7612 |
0.0000 |
-1.2642 |
|
-1.2642 |
0.0841 |
0.7566 |
| H6 |
0.9123 |
1.2636 |
1.5636 |
|
1.5636 |
1.3566 |
0.7671 |
| H7 |
-0.9123 |
1.2636 |
1.5636 |
|
1.5636 |
1.1552 |
-1.0462 |
| H8 |
-0.9123 |
-1.2636 |
1.5636 |
|
1.5636 |
-1.3566 |
-0.7671 |
| H9 |
0.9123 |
-1.2636 |
1.5636 |
|
1.5636 |
-1.1552 |
1.0462 |
| H10 |
-1.2636 |
-0.9123 |
-1.5636 |
|
-1.5636 |
-1.0462 |
-1.1552 |
| H11 |
-1.2636 |
0.9123 |
-1.5636 |
|
-1.5636 |
0.7671 |
-1.3566 |
| H12 |
1.2636 |
0.9123 |
-1.5636 |
|
-1.5636 |
1.0462 |
1.1552 |
| H13 |
1.2636 |
-0.9123 |
-1.5636 |
|
-1.5636 |
-0.7671 |
1.3566 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.4757 |
1.4757 |
1.4757 |
1.4757 |
2.2077 |
2.2077 |
2.2077 |
2.2077 |
2.2077 |
2.2077 |
2.2077 |
2.2077 |
| C2 |
1.4757 |
|
1.5225 |
2.7481 |
2.7481 |
1.0836 |
1.0836 |
2.2410 |
2.2410 |
3.5205 |
3.1010 |
3.1010 |
3.5205 |
| C3 |
1.4757 |
1.5225 |
| 2.7481 |
2.7481 |
2.2410 |
2.2410 |
1.0836 |
1.0836 |
3.1010 |
3.5205 |
3.5205 |
3.1010 |
| C4 |
1.4757 |
2.7481 |
2.7481 |
|
1.5225 |
3.5205 |
3.1010 |
3.1010 |
3.5205 |
1.0836 |
1.0836 |
2.2410 |
2.2410 |
| C5 |
1.4757 |
2.7481 |
2.7481 |
1.5225 |
| 3.1010 |
3.5205 |
3.5205 |
3.1010 |
2.2410 |
2.2410 |
1.0836 |
1.0836 |
| H6 |
2.2077 |
1.0836 |
2.2410 |
3.5205 |
3.1010 |
| 1.8245 |
3.1171 |
2.5273 |
4.3873 |
3.8259 |
3.1665 |
3.8259 |
| H7 |
2.2077 |
1.0836 |
2.2410 |
3.1010 |
3.5205 |
1.8245 |
| 2.5273 |
3.1171 |
3.8259 |
3.1665 |
3.8259 |
4.3873 |
| H8 |
2.2077 |
2.2410 |
1.0836 |
3.1010 |
3.5205 |
3.1171 |
2.5273 |
| 1.8245 |
3.1665 |
3.8259 |
4.3873 |
3.8259 |
| H9 |
2.2077 |
2.2410 |
1.0836 |
3.5205 |
3.1010 |
2.5273 |
3.1171 |
1.8245 |
| 3.8259 |
4.3873 |
3.8259 |
3.1665 |
| H10 |
2.2077 |
3.5205 |
3.1010 |
1.0836 |
2.2410 |
4.3873 |
3.8259 |
3.1665 |
3.8259 |
| 1.8245 |
3.1171 |
2.5273 |
| H11 |
2.2077 |
3.1010 |
3.5205 |
1.0836 |
2.2410 |
3.8259 |
3.1665 |
3.8259 |
4.3873 |
1.8245 |
| 2.5273 |
3.1171 |
| H12 |
2.2077 |
3.1010 |
3.5205 |
2.2410 |
1.0836 |
3.1665 |
3.8259 |
4.3873 |
3.8259 |
3.1171 |
2.5273 |
| 1.8245 |
| H13 |
2.2077 |
3.5205 |
3.1010 |
2.2410 |
1.0836 |
3.8259 |
4.3873 |
3.8259 |
3.1665 |
2.5273 |
3.1171 |
1.8245 |
|
Maximum atom distance is 4.3873Å
between atoms H6 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
58.947 |
|
C1 |
C3 |
C2 |
58.947 |
|
C1 |
C4 |
C5 |
58.947 |
|
C1 |
C5 |
C4 |
58.947 |
|
C2 |
C1 |
C3 |
62.107 |
|
C2 |
C1 |
C4 |
137.215 |
|
C2 |
C1 |
C5 |
137.215 |
|
C3 |
C1 |
C4 |
137.215 |
|
C3 |
C1 |
C5 |
137.215 |
|
C4 |
C1 |
C5 |
62.107 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
118.415 |
|
C1 |
C2 |
H7 |
118.415 |
|
C1 |
C3 |
H8 |
118.415 |
|
C1 |
C3 |
H9 |
118.415 |
|
C1 |
C4 |
H10 |
118.415 |
|
C1 |
C4 |
H11 |
118.415 |
|
C1 |
C5 |
H12 |
118.415 |
|
C1 |
C5 |
H13 |
118.415 |
|
C2 |
C3 |
H8 |
117.622 |
|
C2 |
C3 |
H9 |
117.622 |
|
C3 |
C2 |
H6 |
117.622 |
|
C3 |
C2 |
H7 |
117.622 |
|
C4 |
C5 |
H12 |
117.622 |
|
C4 |
C5 |
H13 |
117.622 |
|
C5 |
C4 |
H10 |
117.622 |
|
C5 |
C4 |
H11 |
117.622 |
|
H6 |
C2 |
H7 |
114.672 |
|
H8 |
C3 |
H9 |
114.672 |
|
H10 |
C4 |
H11 |
114.672 |
|
H12 |
C5 |
H13 |
114.672 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.