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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
MP2=FULL/3-21G*
Point group is D3h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.9677 |
|
0.0000 |
0.0000 |
0.9677 |
| C2 |
0.0000 |
1.2637 |
0.0000 |
|
0.3222 |
1.2219 |
0.0000 |
| C3 |
1.0944 |
-0.6319 |
0.0000 |
|
0.8971 |
-0.8900 |
0.0000 |
| C4 |
-1.0944 |
-0.6319 |
0.0000 |
|
-1.2193 |
-0.3319 |
0.0000 |
| C5 |
0.0000 |
0.0000 |
-0.9677 |
|
0.0000 |
0.0000 |
-0.9677 |
| H6 |
0.0000 |
0.0000 |
2.0548 |
|
0.0000 |
0.0000 |
2.0548 |
| H7 |
0.0000 |
0.0000 |
-2.0548 |
|
0.0000 |
0.0000 |
-2.0548 |
| H8 |
0.9113 |
1.8672 |
0.0000 |
|
1.3573 |
1.5731 |
0.0000 |
| H9 |
-0.9113 |
1.8672 |
0.0000 |
|
-0.4051 |
2.0379 |
0.0000 |
| H10 |
1.1614 |
-1.7228 |
0.0000 |
|
0.6837 |
-1.9620 |
0.0000 |
| H11 |
2.0727 |
-0.1444 |
0.0000 |
|
1.9674 |
-0.6681 |
0.0000 |
| H12 |
-2.0727 |
-0.1444 |
0.0000 |
|
-2.0410 |
0.3889 |
0.0000 |
| H13 |
-1.1614 |
-1.7228 |
0.0000 |
|
-1.5623 |
-1.3697 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5917 |
1.5917 |
1.5917 |
1.9355 |
1.0871 |
3.0225 |
2.2921 |
2.2921 |
2.2921 |
2.2921 |
2.2921 |
2.2921 |
| C2 |
1.5917 |
| 2.1888 |
2.1888 |
1.5917 |
2.4123 |
2.4123 |
1.0930 |
1.0930 |
3.2044 |
2.5058 |
2.5058 |
3.2044 |
| C3 |
1.5917 |
2.1888 |
| 2.1888 |
1.5917 |
2.4123 |
2.4123 |
2.5058 |
3.2044 |
1.0930 |
1.0930 |
3.2044 |
2.5058 |
| C4 |
1.5917 |
2.1888 |
2.1888 |
|
1.5917 |
2.4123 |
2.4123 |
3.2044 |
2.5058 |
2.5058 |
3.2044 |
1.0930 |
1.0930 |
| C5 |
1.9355 |
1.5917 |
1.5917 |
1.5917 |
| 3.0225 |
1.0871 |
2.2921 |
2.2921 |
2.2921 |
2.2921 |
2.2921 |
2.2921 |
| H6 |
1.0871 |
2.4123 |
2.4123 |
2.4123 |
3.0225 |
| 4.1096 |
2.9222 |
2.9222 |
2.9222 |
2.9222 |
2.9222 |
2.9222 |
| H7 |
3.0225 |
2.4123 |
2.4123 |
2.4123 |
1.0871 |
4.1096 |
| 2.9222 |
2.9222 |
2.9222 |
2.9222 |
2.9222 |
2.9222 |
| H8 |
2.2921 |
1.0930 |
2.5058 |
3.2044 |
2.2921 |
2.9222 |
2.9222 |
| 1.8227 |
3.5988 |
2.3228 |
3.5988 |
4.1454 |
| H9 |
2.2921 |
1.0930 |
3.2044 |
2.5058 |
2.2921 |
2.9222 |
2.9222 |
1.8227 |
| 4.1454 |
3.5988 |
2.3228 |
3.5988 |
| H10 |
2.2921 |
3.2044 |
1.0930 |
2.5058 |
2.2921 |
2.9222 |
2.9222 |
3.5988 |
4.1454 |
| 1.8227 |
3.5988 |
2.3228 |
| H11 |
2.2921 |
2.5058 |
1.0930 |
3.2044 |
2.2921 |
2.9222 |
2.9222 |
2.3228 |
3.5988 |
1.8227 |
| 4.1454 |
3.5988 |
| H12 |
2.2921 |
2.5058 |
3.2044 |
1.0930 |
2.2921 |
2.9222 |
2.9222 |
3.5988 |
2.3228 |
3.5988 |
4.1454 |
| 1.8227 |
| H13 |
2.2921 |
3.2044 |
2.5058 |
1.0930 |
2.2921 |
2.9222 |
2.9222 |
4.1454 |
3.5988 |
2.3228 |
3.5988 |
1.8227 |
|
Maximum atom distance is 4.1454Å
between atoms H8 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C5 |
74.890 |
|
C1 |
C3 |
C5 |
74.890 |
|
C1 |
C4 |
C5 |
74.890 |
|
C2 |
C1 |
C3 |
86.876 |
|
C2 |
C1 |
C4 |
86.876 |
|
C2 |
C5 |
C3 |
86.876 |
|
C2 |
C5 |
C4 |
86.876 |
|
C3 |
C1 |
C4 |
86.876 |
|
C3 |
C5 |
C4 |
86.876 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
116.000 |
|
C1 |
C2 |
H9 |
116.000 |
|
C1 |
C3 |
H10 |
116.000 |
|
C1 |
C3 |
H11 |
116.000 |
|
C1 |
C4 |
H12 |
116.000 |
|
C1 |
C4 |
H13 |
116.000 |
|
C2 |
C1 |
H6 |
127.445 |
|
C2 |
C5 |
H7 |
127.445 |
|
C3 |
C1 |
H6 |
127.445 |
|
C3 |
C5 |
H7 |
127.445 |
|
C4 |
C1 |
H6 |
127.445 |
|
C4 |
C5 |
H7 |
127.445 |
|
C5 |
C2 |
H8 |
116.000 |
|
C5 |
C2 |
H9 |
116.000 |
|
C5 |
C3 |
H10 |
116.000 |
|
C5 |
C3 |
H11 |
116.000 |
|
C5 |
C4 |
H12 |
116.000 |
|
C5 |
C4 |
H13 |
116.000 |
|
H8 |
C2 |
H9 |
112.972 |
|
H10 |
C3 |
H11 |
112.972 |
|
H12 |
C4 |
H13 |
112.972 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.