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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
B1B95/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2767 |
1.0515 |
0.6736 |
|
1.0804 |
0.6736 |
0.1223 |
| C2 |
-0.2767 |
1.0515 |
-0.6736 |
|
1.0804 |
-0.6736 |
0.1223 |
| C3 |
-0.2767 |
-0.4805 |
0.7694 |
|
-0.3479 |
0.7694 |
-0.4317 |
| C4 |
-0.2767 |
-0.4805 |
-0.7694 |
|
-0.3479 |
-0.7694 |
-0.4317 |
| C5 |
0.9520 |
-0.9786 |
0.0000 |
|
-1.2567 |
0.0000 |
0.5337 |
| H6 |
-0.1534 |
1.8188 |
1.4220 |
|
1.7512 |
1.4220 |
0.5147 |
| H7 |
-0.1534 |
1.8188 |
-1.4220 |
|
1.7512 |
-1.4220 |
0.5147 |
| H8 |
-0.8593 |
-1.1022 |
1.4274 |
|
-0.7168 |
1.4274 |
-1.1997 |
| H9 |
-0.8593 |
-1.1022 |
-1.4274 |
|
-0.7168 |
-1.4274 |
-1.1997 |
| H10 |
1.8411 |
-0.3608 |
0.0000 |
|
-1.0022 |
0.0000 |
1.5860 |
| H11 |
1.1121 |
-2.0535 |
0.0000 |
|
-2.3167 |
0.0000 |
0.2942 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.3472 |
1.5350 |
2.1046 |
2.4667 |
1.0789 |
2.2351 |
2.3550 |
3.0647 |
2.6331 |
3.4675 |
| C2 |
1.3472 |
| 2.1046 |
1.5350 |
2.4667 |
2.2351 |
1.0789 |
3.0647 |
2.3550 |
2.6331 |
3.4675 |
| C3 |
1.5350 |
2.1046 |
|
1.5388 |
1.5329 |
2.3932 |
3.1787 |
1.0765 |
2.3563 |
2.2564 |
2.2349 |
| C4 |
2.1046 |
1.5350 |
1.5388 |
|
1.5329 |
3.1787 |
2.3932 |
2.3563 |
1.0765 |
2.2564 |
2.2349 |
| C5 |
2.4667 |
2.4667 |
1.5329 |
1.5329 |
| 3.3271 |
3.3271 |
2.3094 |
2.3094 |
1.0827 |
1.0867 |
| H6 |
1.0789 |
2.2351 |
2.3932 |
3.1787 |
3.3271 |
| 2.8440 |
3.0050 |
4.1412 |
3.2789 |
4.3148 |
| H7 |
2.2351 |
1.0789 |
3.1787 |
2.3932 |
3.3271 |
2.8440 |
| 4.1412 |
3.0050 |
3.2789 |
4.3148 |
| H8 |
2.3550 |
3.0647 |
1.0765 |
2.3563 |
2.3094 |
3.0050 |
4.1412 |
| 2.8548 |
3.1431 |
2.6132 |
| H9 |
3.0647 |
2.3550 |
2.3563 |
1.0765 |
2.3094 |
4.1412 |
3.0050 |
2.8548 |
| 3.1431 |
2.6132 |
| H10 |
2.6331 |
2.6331 |
2.2564 |
2.2564 |
1.0827 |
3.2789 |
3.2789 |
3.1431 |
3.1431 |
| 1.8430 |
| H11 |
3.4675 |
3.4675 |
2.2349 |
2.2349 |
1.0867 |
4.3148 |
4.3148 |
2.6132 |
2.6132 |
1.8430 |
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Maximum atom distance is 4.3148Å
between atoms H6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
93.578 |
|
C1 |
C3 |
C4 |
86.422 |
|
C1 |
C3 |
C5 |
107.038 |
|
C2 |
C1 |
C3 |
93.578 |
|
C2 |
C4 |
C3 |
86.422 |
|
C2 |
C4 |
C5 |
107.038 |
|
C3 |
C4 |
C5 |
59.872 |
|
C3 |
C5 |
C4 |
60.256 |
|
C4 |
C3 |
C5 |
59.872 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
133.923 |
|
C1 |
C3 |
H8 |
127.917 |
|
C2 |
C1 |
H6 |
133.923 |
|
C2 |
C4 |
H9 |
127.917 |
|
C3 |
C1 |
H6 |
131.796 |
|
C3 |
C4 |
H9 |
127.678 |
|
C3 |
C5 |
H10 |
118.216 |
|
C3 |
C5 |
H11 |
116.071 |
|
C4 |
C2 |
H7 |
131.796 |
|
C4 |
C3 |
H8 |
127.678 |
|
C4 |
C5 |
H10 |
118.216 |
|
C4 |
C5 |
H11 |
116.071 |
|
C5 |
C3 |
H8 |
123.568 |
|
C5 |
C4 |
H9 |
123.568 |
|
H10 |
C5 |
H11 |
116.323 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.