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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
MP2/6-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2722 |
1.0714 |
0.6866 |
|
0.5445 |
-0.4990 |
1.0714 |
| C2 |
-0.2722 |
1.0714 |
-0.6866 |
|
-0.7385 |
-0.0097 |
1.0714 |
| C3 |
-0.2722 |
-0.4684 |
0.7803 |
|
0.6320 |
-0.5324 |
-0.4684 |
| C4 |
-0.2722 |
-0.4684 |
-0.7803 |
|
-0.8261 |
0.0237 |
-0.4684 |
| C5 |
0.9351 |
-1.0281 |
0.0000 |
|
0.3332 |
0.8737 |
-1.0281 |
| H6 |
-0.1151 |
1.8433 |
1.4363 |
|
1.3010 |
-0.6194 |
1.8433 |
| H7 |
-0.1151 |
1.8433 |
-1.4363 |
|
-1.3831 |
0.4043 |
1.8433 |
| H8 |
-0.8838 |
-1.0833 |
1.4313 |
|
1.0224 |
-1.3359 |
-1.0833 |
| H9 |
-0.8838 |
-1.0833 |
-1.4313 |
|
-1.6523 |
-0.3157 |
-1.0833 |
| H10 |
1.8734 |
-0.4733 |
0.0000 |
|
0.6676 |
1.7504 |
-0.4733 |
| H11 |
1.0475 |
-2.1146 |
0.0000 |
|
0.3733 |
0.9787 |
-2.1146 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.3732 |
1.5426 |
2.1266 |
2.5173 |
1.0875 |
2.2644 |
2.3604 |
3.0826 |
2.7315 |
3.5162 |
| C2 |
1.3732 |
| 2.1266 |
1.5426 |
2.5173 |
2.2644 |
1.0875 |
3.0826 |
2.3604 |
2.7315 |
3.5162 |
| C3 |
1.5426 |
2.1266 |
|
1.5605 |
1.5426 |
2.4081 |
3.2065 |
1.0845 |
2.3756 |
2.2831 |
2.2496 |
| C4 |
2.1266 |
1.5426 |
1.5605 |
|
1.5426 |
3.2065 |
2.4081 |
2.3756 |
1.0845 |
2.2831 |
2.2496 |
| C5 |
2.5173 |
2.5173 |
1.5426 |
1.5426 |
| 3.3780 |
3.3780 |
2.3152 |
2.3152 |
1.0900 |
1.0923 |
| H6 |
1.0875 |
2.2644 |
2.4081 |
3.2065 |
3.3780 |
| 2.8727 |
3.0259 |
4.1689 |
3.3740 |
4.3680 |
| H7 |
2.2644 |
1.0875 |
3.2065 |
2.4081 |
3.3780 |
2.8727 |
| 4.1689 |
3.0259 |
3.3740 |
4.3680 |
| H8 |
2.3604 |
3.0826 |
1.0845 |
2.3756 |
2.3152 |
3.0259 |
4.1689 |
| 2.8626 |
3.1659 |
2.6158 |
| H9 |
3.0826 |
2.3604 |
2.3756 |
1.0845 |
2.3152 |
4.1689 |
3.0259 |
2.8626 |
| 3.1659 |
2.6158 |
| H10 |
2.7315 |
2.7315 |
2.2831 |
2.2831 |
1.0900 |
3.3740 |
3.3740 |
3.1659 |
3.1659 |
| 1.8374 |
| H11 |
3.5162 |
3.5162 |
2.2496 |
2.2496 |
1.0923 |
4.3680 |
4.3680 |
2.6158 |
2.6158 |
1.8374 |
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Maximum atom distance is 4.3680Å
between atoms H6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
93.481 |
|
C1 |
C3 |
C4 |
86.519 |
|
C1 |
C3 |
C5 |
109.358 |
|
C2 |
C1 |
C3 |
93.481 |
|
C2 |
C4 |
C3 |
86.519 |
|
C2 |
C4 |
C5 |
109.358 |
|
C3 |
C4 |
C5 |
59.616 |
|
C3 |
C5 |
C4 |
60.769 |
|
C4 |
C3 |
C5 |
59.616 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
133.584 |
|
C1 |
C3 |
H8 |
127.045 |
|
C2 |
C1 |
H6 |
133.584 |
|
C2 |
C4 |
H9 |
127.045 |
|
C3 |
C1 |
H6 |
131.808 |
|
C3 |
C4 |
H9 |
126.895 |
|
C3 |
C5 |
H10 |
119.277 |
|
C3 |
C5 |
H11 |
116.196 |
|
C4 |
C2 |
H7 |
131.808 |
|
C4 |
C3 |
H8 |
126.895 |
|
C4 |
C5 |
H10 |
119.277 |
|
C4 |
C5 |
H11 |
116.196 |
|
C5 |
C3 |
H8 |
122.635 |
|
C5 |
C4 |
H9 |
122.635 |
|
H10 |
C5 |
H11 |
114.687 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.