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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[2.1.0]pentane)
1A' CS
1910171554
InChI=1S/C5H8/c1-2-5-3-4(1)5/h4-5H,1-3H2 INChIKey=MHLPKAGDPWUOOT-UHFFFAOYSA-N
QCISD/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2489 |
-0.5438 |
0.7720 |
|
0.6241 |
-0.5181 |
-0.5438 |
| C2 |
-0.2489 |
-0.5438 |
-0.7720 |
|
-0.8092 |
0.0561 |
-0.5438 |
| C3 |
-0.2489 |
0.9964 |
0.7853 |
|
0.6365 |
-0.5230 |
0.9964 |
| C4 |
-0.2489 |
0.9964 |
-0.7853 |
|
-0.8216 |
0.0610 |
0.9964 |
| C5 |
0.9531 |
-1.0416 |
0.0000 |
|
0.3544 |
0.8848 |
-1.0416 |
| H6 |
-0.7988 |
-1.1927 |
1.4615 |
|
1.0597 |
-1.2850 |
-1.1927 |
| H7 |
-0.7988 |
-1.1927 |
-1.4615 |
|
-1.6537 |
-0.1981 |
-1.1927 |
| H8 |
0.6156 |
1.4703 |
1.2862 |
|
1.4229 |
0.0932 |
1.4703 |
| H9 |
0.6156 |
1.4703 |
-1.2862 |
|
-0.9651 |
1.0497 |
1.4703 |
| H10 |
-1.1782 |
1.4254 |
1.1961 |
|
0.6722 |
-1.5385 |
1.4254 |
| H11 |
-1.1782 |
1.4254 |
-1.1961 |
|
-1.5484 |
-0.6489 |
1.4254 |
| H12 |
1.8856 |
-0.4591 |
0.0000 |
|
0.7012 |
1.7504 |
-0.4591 |
| H13 |
1.0913 |
-2.1289 |
0.0000 |
|
0.4058 |
1.0130 |
-2.1289 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5441 |
1.5402 |
2.1903 |
1.5128 |
1.0949 |
2.3900 |
2.2513 |
3.0067 |
2.2183 |
2.9351 |
2.2714 |
2.2146 |
| C2 |
1.5441 |
| 2.1903 |
1.5402 |
1.5128 |
2.3900 |
1.0949 |
3.0067 |
2.2513 |
2.9351 |
2.2183 |
2.2714 |
2.2146 |
| C3 |
1.5402 |
2.1903 |
|
1.5706 |
2.4930 |
2.3562 |
3.1847 |
1.1058 |
2.2942 |
1.1029 |
2.2302 |
2.7002 |
3.4900 |
| C4 |
2.1903 |
1.5402 |
1.5706 |
| 2.4930 |
3.1847 |
2.3562 |
2.2942 |
1.1058 |
2.2302 |
1.1029 |
2.7002 |
3.4900 |
| C5 |
1.5128 |
1.5128 |
2.4930 |
2.4930 |
| 2.2865 |
2.2865 |
2.8422 |
2.8422 |
3.4726 |
3.4726 |
1.0995 |
1.0960 |
| H6 |
1.0949 |
2.3900 |
2.3562 |
3.1847 |
2.2865 |
| 2.9230 |
3.0204 |
4.0795 |
2.6587 |
3.7498 |
3.1433 |
2.5661 |
| H7 |
2.3900 |
1.0949 |
3.1847 |
2.3562 |
2.2865 |
2.9230 |
| 4.0795 |
3.0204 |
3.7498 |
2.6587 |
3.1433 |
2.5661 |
| H8 |
2.2513 |
3.0067 |
1.1058 |
2.2942 |
2.8422 |
3.0204 |
4.0795 |
| 2.5724 |
1.7966 |
3.0629 |
2.6439 |
3.8516 |
| H9 |
3.0067 |
2.2513 |
2.2942 |
1.1058 |
2.8422 |
4.0795 |
3.0204 |
2.5724 |
| 3.0629 |
1.7966 |
2.6439 |
3.8516 |
| H10 |
2.2183 |
2.9351 |
1.1029 |
2.2302 |
3.4726 |
2.6587 |
3.7498 |
1.7966 |
3.0629 |
| 2.3921 |
3.7906 |
4.3833 |
| H11 |
2.9351 |
2.2183 |
2.2302 |
1.1029 |
3.4726 |
3.7498 |
2.6587 |
3.0629 |
1.7966 |
2.3921 |
| 3.7906 |
4.3833 |
| H12 |
2.2714 |
2.2714 |
2.7002 |
2.7002 |
1.0995 |
3.1433 |
3.1433 |
2.6439 |
2.6439 |
3.7906 |
3.7906 |
| 1.8491 |
| H13 |
2.2146 |
2.2146 |
3.4900 |
3.4900 |
1.0960 |
2.5661 |
2.5661 |
3.8516 |
3.8516 |
4.3833 |
4.3833 |
1.8491 |
|
Maximum atom distance is 4.3833Å
between atoms H10 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
90.494 |
|
C1 |
C2 |
C5 |
59.315 |
|
C1 |
C3 |
C4 |
89.506 |
|
C1 |
C5 |
C2 |
61.370 |
|
C2 |
C1 |
C3 |
90.494 |
|
C2 |
C1 |
C5 |
59.315 |
|
C2 |
C4 |
C3 |
89.506 |
|
C3 |
C1 |
C5 |
109.480 |
|
C4 |
C2 |
C5 |
109.480 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
129.027 |
|
C1 |
C3 |
H8 |
115.626 |
|
C1 |
C3 |
H10 |
113.089 |
|
C1 |
C5 |
H12 |
119.967 |
|
C1 |
C5 |
H13 |
115.252 |
|
C2 |
C1 |
H6 |
129.027 |
|
C2 |
C4 |
H9 |
115.626 |
|
C2 |
C4 |
H11 |
113.089 |
|
C2 |
C5 |
H12 |
119.967 |
|
C2 |
C5 |
H13 |
115.252 |
|
C3 |
C1 |
H6 |
125.958 |
|
C3 |
C4 |
H9 |
116.934 |
|
C3 |
C4 |
H11 |
111.865 |
|
C4 |
C2 |
H7 |
125.958 |
|
C4 |
C3 |
H8 |
116.934 |
|
C4 |
C3 |
H10 |
111.865 |
|
C5 |
C1 |
H6 |
121.693 |
|
C5 |
C2 |
H7 |
121.693 |
|
H8 |
C3 |
H10 |
108.863 |
|
H9 |
C4 |
H11 |
108.863 |
|
H12 |
C5 |
H13 |
114.752 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.