|
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 (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
MP2/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2478 |
-0.5412 |
0.7656 |
|
0.6184 |
-0.5149 |
-0.5412 |
| C2 |
-0.2478 |
-0.5412 |
-0.7656 |
|
-0.8028 |
0.0549 |
-0.5412 |
| C3 |
-0.2478 |
0.9863 |
0.7804 |
|
0.6321 |
-0.5204 |
0.9863 |
| C4 |
-0.2478 |
0.9863 |
-0.7804 |
|
-0.8165 |
0.0604 |
0.9863 |
| C5 |
0.9479 |
-1.0262 |
0.0000 |
|
0.3527 |
0.8798 |
-1.0262 |
| H6 |
-0.7851 |
-1.1871 |
1.4463 |
|
1.0502 |
-1.2669 |
-1.1871 |
| H7 |
-0.7851 |
-1.1871 |
-1.4463 |
|
-1.6346 |
-0.1905 |
-1.1871 |
| H8 |
0.6049 |
1.4543 |
1.2779 |
|
1.4112 |
0.0859 |
1.4543 |
| H9 |
0.6049 |
1.4543 |
-1.2779 |
|
-0.9609 |
1.0370 |
1.4543 |
| H10 |
-1.1671 |
1.4114 |
1.1821 |
|
0.6628 |
-1.5232 |
1.4114 |
| H11 |
-1.1671 |
1.4114 |
-1.1821 |
|
-1.5315 |
-0.6434 |
1.4114 |
| H12 |
1.8633 |
-0.4420 |
0.0000 |
|
0.6934 |
1.7295 |
-0.4420 |
| H13 |
1.0913 |
-2.0995 |
0.0000 |
|
0.4061 |
1.0129 |
-2.0995 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5311 |
1.5276 |
2.1733 |
1.5003 |
1.0813 |
2.3660 |
2.2297 |
2.9807 |
2.1981 |
2.9071 |
2.2478 |
2.1926 |
| C2 |
1.5311 |
| 2.1733 |
1.5276 |
1.5003 |
2.3660 |
1.0813 |
2.9807 |
2.2297 |
2.9071 |
2.1981 |
2.2478 |
2.1926 |
| C3 |
1.5276 |
2.1733 |
|
1.5607 |
2.4675 |
2.3357 |
3.1576 |
1.0925 |
2.2765 |
1.0896 |
2.2084 |
2.6657 |
3.4532 |
| C4 |
2.1733 |
1.5276 |
1.5607 |
| 2.4675 |
3.1576 |
2.3357 |
2.2765 |
1.0925 |
2.2084 |
1.0896 |
2.6657 |
3.4532 |
| C5 |
1.5003 |
1.5003 |
2.4675 |
2.4675 |
| 2.2629 |
2.2629 |
2.8113 |
2.8113 |
3.4369 |
3.4369 |
1.0859 |
1.0829 |
| H6 |
1.0813 |
2.3660 |
2.3357 |
3.1576 |
2.2629 |
| 2.8925 |
2.9895 |
4.0410 |
2.6397 |
3.7157 |
3.1082 |
2.5387 |
| H7 |
2.3660 |
1.0813 |
3.1576 |
2.3357 |
2.2629 |
2.8925 |
| 4.0410 |
2.9895 |
3.7157 |
2.6397 |
3.1082 |
2.5387 |
| H8 |
2.2297 |
2.9807 |
1.0925 |
2.2765 |
2.8113 |
2.9895 |
4.0410 |
| 2.5557 |
1.7752 |
3.0321 |
2.6100 |
3.8077 |
| H9 |
2.9807 |
2.2297 |
2.2765 |
1.0925 |
2.8113 |
4.0410 |
2.9895 |
2.5557 |
| 3.0321 |
1.7752 |
2.6100 |
3.8077 |
| H10 |
2.1981 |
2.9071 |
1.0896 |
2.2084 |
3.4369 |
2.6397 |
3.7157 |
1.7752 |
3.0321 |
| 2.3642 |
3.7438 |
4.3387 |
| H11 |
2.9071 |
2.1981 |
2.2084 |
1.0896 |
3.4369 |
3.7157 |
2.6397 |
3.0321 |
1.7752 |
2.3642 |
| 3.7438 |
4.3387 |
| H12 |
2.2478 |
2.2478 |
2.6657 |
2.6657 |
1.0859 |
3.1082 |
3.1082 |
2.6100 |
2.6100 |
3.7438 |
3.7438 |
| 1.8285 |
| H13 |
2.1926 |
2.1926 |
3.4532 |
3.4532 |
1.0829 |
2.5387 |
2.5387 |
3.8077 |
3.8077 |
4.3387 |
4.3387 |
1.8285 |
|
Maximum atom distance is 4.3387Å
between atoms H10 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
90.555 |
|
C1 |
C2 |
C5 |
59.318 |
|
C1 |
C3 |
C4 |
89.445 |
|
C1 |
C5 |
C2 |
61.364 |
|
C2 |
C1 |
C3 |
90.555 |
|
C2 |
C1 |
C5 |
59.318 |
|
C2 |
C4 |
C3 |
89.445 |
|
C3 |
C1 |
C5 |
109.157 |
|
C4 |
C2 |
C5 |
109.157 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
129.016 |
|
C1 |
C3 |
H8 |
115.640 |
|
C1 |
C3 |
H10 |
113.186 |
|
C1 |
C5 |
H12 |
119.864 |
|
C1 |
C5 |
H13 |
115.211 |
|
C2 |
C1 |
H6 |
129.016 |
|
C2 |
C4 |
H9 |
115.640 |
|
C2 |
C4 |
H11 |
113.186 |
|
C2 |
C5 |
H12 |
119.864 |
|
C2 |
C5 |
H13 |
115.211 |
|
C3 |
C1 |
H6 |
126.239 |
|
C3 |
C4 |
H9 |
117.087 |
|
C3 |
C4 |
H11 |
111.634 |
|
C4 |
C2 |
H7 |
126.239 |
|
C4 |
C3 |
H8 |
117.087 |
|
C4 |
C3 |
H10 |
111.634 |
|
C5 |
C1 |
H6 |
121.615 |
|
C5 |
C2 |
H7 |
121.615 |
|
H8 |
C3 |
H10 |
108.877 |
|
H9 |
C4 |
H11 |
108.877 |
|
H12 |
C5 |
H13 |
114.932 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.