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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 (Bicyclo[1.1.1]pentane)
1A1' D3H
1910171554
InChI=1S/C5H8/c1-4-2-5(1)3-4/h4-5H,1-3H2 INChIKey=MKCBRYIXFFGIKN-UHFFFAOYSA-N
B97D3/TZVP
Point group is D3h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.9393 |
|
0.0000 |
0.0000 |
0.9393 |
| C2 |
0.0000 |
1.2430 |
0.0000 |
|
1.1994 |
0.3263 |
0.0000 |
| C3 |
1.0765 |
-0.6215 |
0.0000 |
|
-0.8823 |
0.8755 |
0.0000 |
| C4 |
-1.0765 |
-0.6215 |
0.0000 |
|
-0.3171 |
-1.2019 |
0.0000 |
| C5 |
0.0000 |
0.0000 |
-0.9393 |
|
0.0000 |
0.0000 |
-0.9393 |
| H6 |
0.0000 |
0.0000 |
2.0337 |
|
0.0000 |
0.0000 |
2.0337 |
| H7 |
0.0000 |
0.0000 |
-2.0337 |
|
0.0000 |
0.0000 |
-2.0337 |
| H8 |
0.9073 |
1.8573 |
0.0000 |
|
1.5540 |
1.3631 |
0.0000 |
| H9 |
-0.9073 |
1.8573 |
0.0000 |
|
2.0304 |
-0.3878 |
0.0000 |
| H10 |
1.1548 |
-1.7144 |
0.0000 |
|
-1.9574 |
0.6642 |
0.0000 |
| H11 |
2.0621 |
-0.1429 |
0.0000 |
|
-0.6793 |
1.9523 |
0.0000 |
| H12 |
-2.0621 |
-0.1429 |
0.0000 |
|
0.4035 |
-2.0273 |
0.0000 |
| H13 |
-1.1548 |
-1.7144 |
0.0000 |
|
-1.3511 |
-1.5644 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5580 |
1.5580 |
1.5580 |
1.8785 |
1.0944 |
2.9730 |
2.2705 |
2.2705 |
2.2705 |
2.2705 |
2.2705 |
2.2705 |
| C2 |
1.5580 |
| 2.1529 |
2.1529 |
1.5580 |
2.3835 |
2.3835 |
1.0957 |
1.0957 |
3.1749 |
2.4846 |
2.4846 |
3.1749 |
| C3 |
1.5580 |
2.1529 |
| 2.1529 |
1.5580 |
2.3835 |
2.3835 |
2.4846 |
3.1749 |
1.0957 |
1.0957 |
3.1749 |
2.4846 |
| C4 |
1.5580 |
2.1529 |
2.1529 |
|
1.5580 |
2.3835 |
2.3835 |
3.1749 |
2.4846 |
2.4846 |
3.1749 |
1.0957 |
1.0957 |
| C5 |
1.8785 |
1.5580 |
1.5580 |
1.5580 |
| 2.9730 |
1.0944 |
2.2705 |
2.2705 |
2.2705 |
2.2705 |
2.2705 |
2.2705 |
| H6 |
1.0944 |
2.3835 |
2.3835 |
2.3835 |
2.9730 |
| 4.0674 |
2.8998 |
2.8998 |
2.8998 |
2.8998 |
2.8998 |
2.8998 |
| H7 |
2.9730 |
2.3835 |
2.3835 |
2.3835 |
1.0944 |
4.0674 |
| 2.8998 |
2.8998 |
2.8998 |
2.8998 |
2.8998 |
2.8998 |
| H8 |
2.2705 |
1.0957 |
2.4846 |
3.1749 |
2.2705 |
2.8998 |
2.8998 |
| 1.8146 |
3.5803 |
2.3097 |
3.5803 |
4.1242 |
| H9 |
2.2705 |
1.0957 |
3.1749 |
2.4846 |
2.2705 |
2.8998 |
2.8998 |
1.8146 |
| 4.1242 |
3.5803 |
2.3097 |
3.5803 |
| H10 |
2.2705 |
3.1749 |
1.0957 |
2.4846 |
2.2705 |
2.8998 |
2.8998 |
3.5803 |
4.1242 |
| 1.8146 |
3.5803 |
2.3097 |
| H11 |
2.2705 |
2.4846 |
1.0957 |
3.1749 |
2.2705 |
2.8998 |
2.8998 |
2.3097 |
3.5803 |
1.8146 |
| 4.1242 |
3.5803 |
| H12 |
2.2705 |
2.4846 |
3.1749 |
1.0957 |
2.2705 |
2.8998 |
2.8998 |
3.5803 |
2.3097 |
3.5803 |
4.1242 |
| 1.8146 |
| H13 |
2.2705 |
3.1749 |
2.4846 |
1.0957 |
2.2705 |
2.8998 |
2.8998 |
4.1242 |
3.5803 |
2.3097 |
3.5803 |
1.8146 |
|
Maximum atom distance is 4.1242Å
between atoms H11 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C5 |
74.153 |
|
C1 |
C3 |
C5 |
74.153 |
|
C1 |
C4 |
C5 |
74.153 |
|
C2 |
C1 |
C3 |
87.409 |
|
C2 |
C1 |
C4 |
87.409 |
|
C2 |
C5 |
C3 |
87.409 |
|
C2 |
C5 |
C4 |
87.409 |
|
C3 |
C1 |
C4 |
87.409 |
|
C3 |
C5 |
C4 |
87.409 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
116.572 |
|
C1 |
C2 |
H9 |
116.572 |
|
C1 |
C3 |
H10 |
116.572 |
|
C1 |
C3 |
H11 |
116.572 |
|
C1 |
C4 |
H12 |
116.572 |
|
C1 |
C4 |
H13 |
116.572 |
|
C2 |
C1 |
H6 |
127.077 |
|
C2 |
C5 |
H7 |
127.077 |
|
C3 |
C1 |
H6 |
127.077 |
|
C3 |
C5 |
H7 |
127.077 |
|
C4 |
C1 |
H6 |
127.077 |
|
C4 |
C5 |
H7 |
127.077 |
|
C5 |
C2 |
H8 |
116.572 |
|
C5 |
C2 |
H9 |
116.572 |
|
C5 |
C3 |
H10 |
116.572 |
|
C5 |
C3 |
H11 |
116.572 |
|
C5 |
C4 |
H12 |
116.572 |
|
C5 |
C4 |
H13 |
116.572 |
|
H8 |
C2 |
H9 |
111.795 |
|
H10 |
C3 |
H11 |
111.795 |
|
H12 |
C4 |
H13 |
111.795 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.