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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 C5H6 (Bicyclo[2.1.0]pent-2-ene)
1A' CS
1910171554
InChI=1S/C5H6/c1-2-5-3-4(1)5/h1-2,4-5H,3H2 INChIKey=CGKPQMCLTLUAOW-UHFFFAOYSA-N
MP2/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2687 |
1.0475 |
0.6761 |
|
0.5354 |
-0.4927 |
1.0475 |
| C2 |
-0.2687 |
1.0475 |
-0.6761 |
|
-0.7275 |
-0.0091 |
1.0475 |
| C3 |
-0.2687 |
-0.4619 |
0.7623 |
|
0.6158 |
-0.5235 |
-0.4619 |
| C4 |
-0.2687 |
-0.4619 |
-0.7623 |
|
-0.8080 |
0.0217 |
-0.4619 |
| C5 |
0.9254 |
-0.9961 |
0.0000 |
|
0.3309 |
0.8642 |
-0.9961 |
| H6 |
-0.1200 |
1.8148 |
1.4238 |
|
1.2868 |
-0.6212 |
1.8148 |
| H7 |
-0.1200 |
1.8148 |
-1.4238 |
|
-1.3726 |
0.3971 |
1.8148 |
| H8 |
-0.8760 |
-1.0899 |
1.3948 |
|
0.9893 |
-1.3168 |
-1.0899 |
| H9 |
-0.8760 |
-1.0899 |
-1.3948 |
|
-1.6158 |
-0.3193 |
-1.0899 |
| H10 |
1.8460 |
-0.4258 |
0.0000 |
|
0.6601 |
1.7239 |
-0.4258 |
| H11 |
1.0418 |
-2.0748 |
0.0000 |
|
0.3726 |
0.9729 |
-2.0748 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.3523 |
1.5118 |
2.0850 |
2.4615 |
1.0817 |
2.2407 |
2.3353 |
3.0374 |
2.6645 |
3.4529 |
| C2 |
1.3523 |
| 2.0850 |
1.5118 |
2.4615 |
2.2407 |
1.0817 |
3.0374 |
2.3353 |
2.6645 |
3.4529 |
| C3 |
1.5118 |
2.0850 |
|
1.5247 |
1.5141 |
2.3755 |
3.1599 |
1.0785 |
2.3273 |
2.2482 |
2.2136 |
| C4 |
2.0850 |
1.5118 |
1.5247 |
|
1.5141 |
3.1599 |
2.3755 |
2.3273 |
1.0785 |
2.2482 |
2.2136 |
| C5 |
2.4615 |
2.4615 |
1.5141 |
1.5141 |
| 3.3198 |
3.3198 |
2.2802 |
2.2802 |
1.0829 |
1.0850 |
| H6 |
1.0817 |
2.2407 |
2.3755 |
3.1599 |
3.3198 |
| 2.8477 |
3.0016 |
4.1175 |
3.3035 |
4.3019 |
| H7 |
2.2407 |
1.0817 |
3.1599 |
2.3755 |
3.3198 |
2.8477 |
| 4.1175 |
3.0016 |
3.3035 |
4.3019 |
| H8 |
2.3353 |
3.0374 |
1.0785 |
2.3273 |
2.2802 |
3.0016 |
4.1175 |
| 2.7896 |
3.1298 |
2.5678 |
| H9 |
3.0374 |
2.3353 |
2.3273 |
1.0785 |
2.2802 |
4.1175 |
3.0016 |
2.7896 |
| 3.1298 |
2.5678 |
| H10 |
2.6645 |
2.6645 |
2.2482 |
2.2482 |
1.0829 |
3.3035 |
3.3035 |
3.1298 |
3.1298 |
| 1.8346 |
| H11 |
3.4529 |
3.4529 |
2.2136 |
2.2136 |
1.0850 |
4.3019 |
4.3019 |
2.5678 |
2.5678 |
1.8346 |
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Maximum atom distance is 4.3019Å
between atoms H6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
93.268 |
|
C1 |
C3 |
C4 |
86.732 |
|
C1 |
C3 |
C5 |
108.877 |
|
C2 |
C1 |
C3 |
93.268 |
|
C2 |
C4 |
C3 |
86.732 |
|
C2 |
C4 |
C5 |
108.877 |
|
C3 |
C4 |
C5 |
59.768 |
|
C3 |
C5 |
C4 |
60.464 |
|
C4 |
C3 |
C5 |
59.768 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
133.728 |
|
C1 |
C3 |
H8 |
127.936 |
|
C2 |
C1 |
H6 |
133.728 |
|
C2 |
C4 |
H9 |
127.936 |
|
C3 |
C1 |
H6 |
131.981 |
|
C3 |
C4 |
H9 |
125.902 |
|
C3 |
C5 |
H10 |
118.992 |
|
C3 |
C5 |
H11 |
115.811 |
|
C4 |
C2 |
H7 |
131.981 |
|
C4 |
C3 |
H8 |
125.902 |
|
C4 |
C5 |
H10 |
118.992 |
|
C4 |
C5 |
H11 |
115.811 |
|
C5 |
C3 |
H8 |
122.269 |
|
C5 |
C4 |
H9 |
122.269 |
|
H10 |
C5 |
H11 |
115.614 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.