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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
BLYP/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2705 |
1.0661 |
0.6778 |
|
0.5354 |
-0.4960 |
1.0661 |
| C2 |
-0.2705 |
1.0661 |
-0.6778 |
|
-0.7298 |
-0.0089 |
1.0661 |
| C3 |
-0.2705 |
-0.4628 |
0.7678 |
|
0.6194 |
-0.5283 |
-0.4628 |
| C4 |
-0.2705 |
-0.4628 |
-0.7678 |
|
-0.8138 |
0.0234 |
-0.4628 |
| C5 |
0.9330 |
-1.0249 |
0.0000 |
|
0.3352 |
0.8707 |
-1.0249 |
| H6 |
-0.1202 |
1.8411 |
1.4341 |
|
1.2952 |
-0.6275 |
1.8411 |
| H7 |
-0.1202 |
1.8411 |
-1.4341 |
|
-1.3816 |
0.4030 |
1.8411 |
| H8 |
-0.8900 |
-1.0890 |
1.4122 |
|
0.9982 |
-1.3379 |
-1.0890 |
| H9 |
-0.8900 |
-1.0890 |
-1.4122 |
|
-1.6377 |
-0.3232 |
-1.0890 |
| H10 |
1.8806 |
-0.4765 |
0.0000 |
|
0.6757 |
1.7551 |
-0.4765 |
| H11 |
1.0335 |
-2.1175 |
0.0000 |
|
0.3713 |
0.9645 |
-2.1175 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.3557 |
1.5315 |
2.1042 |
2.5060 |
1.0933 |
2.2547 |
2.3596 |
3.0654 |
2.7324 |
3.5064 |
| C2 |
1.3557 |
| 2.1042 |
1.5315 |
2.5060 |
2.2547 |
1.0933 |
3.0654 |
2.3596 |
2.7324 |
3.5064 |
| C3 |
1.5315 |
2.1042 |
|
1.5357 |
1.5342 |
2.4030 |
3.1905 |
1.0914 |
2.3513 |
2.2841 |
2.2423 |
| C4 |
2.1042 |
1.5315 |
1.5357 |
|
1.5342 |
3.1905 |
2.4030 |
2.3513 |
1.0914 |
2.2841 |
2.2423 |
| C5 |
2.5060 |
2.5060 |
1.5342 |
1.5342 |
| 3.3734 |
3.3734 |
2.3069 |
2.3069 |
1.0949 |
1.0972 |
| H6 |
1.0933 |
2.2547 |
2.4030 |
3.1905 |
3.3734 |
| 2.8683 |
3.0296 |
4.1569 |
3.3810 |
4.3656 |
| H7 |
2.2547 |
1.0933 |
3.1905 |
2.4030 |
3.3734 |
2.8683 |
| 4.1569 |
3.0296 |
3.3810 |
4.3656 |
| H8 |
2.3596 |
3.0654 |
1.0914 |
2.3513 |
2.3069 |
3.0296 |
4.1569 |
| 2.8245 |
3.1695 |
2.5984 |
| H9 |
3.0654 |
2.3596 |
2.3513 |
1.0914 |
2.3069 |
4.1569 |
3.0296 |
2.8245 |
| 3.1695 |
2.5984 |
| H10 |
2.7324 |
2.7324 |
2.2841 |
2.2841 |
1.0949 |
3.3810 |
3.3810 |
3.1695 |
3.1695 |
| 1.8468 |
| H11 |
3.5064 |
3.5064 |
2.2423 |
2.2423 |
1.0972 |
4.3656 |
4.3656 |
2.5984 |
2.5984 |
1.8468 |
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Maximum atom distance is 4.3656Å
between atoms H6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
93.369 |
|
C1 |
C3 |
C4 |
86.631 |
|
C1 |
C3 |
C5 |
109.652 |
|
C2 |
C1 |
C3 |
93.369 |
|
C2 |
C4 |
C3 |
86.631 |
|
C2 |
C4 |
C5 |
109.652 |
|
C3 |
C4 |
C5 |
59.969 |
|
C3 |
C5 |
C4 |
60.063 |
|
C4 |
C3 |
C5 |
59.969 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
133.772 |
|
C1 |
C3 |
H8 |
127.408 |
|
C2 |
C1 |
H6 |
133.772 |
|
C2 |
C4 |
H9 |
127.408 |
|
C3 |
C1 |
H6 |
131.838 |
|
C3 |
C4 |
H9 |
126.187 |
|
C3 |
C5 |
H10 |
119.698 |
|
C3 |
C5 |
H11 |
115.890 |
|
C4 |
C2 |
H7 |
131.838 |
|
C4 |
C3 |
H8 |
126.187 |
|
C4 |
C5 |
H10 |
119.698 |
|
C4 |
C5 |
H11 |
115.890 |
|
C5 |
C3 |
H8 |
122.041 |
|
C5 |
C4 |
H9 |
122.041 |
|
H10 |
C5 |
H11 |
114.804 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.