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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
B3LYP/CEP-121G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2747 |
1.0722 |
0.6844 |
|
0.5417 |
-0.5005 |
1.0722 |
| C2 |
-0.2747 |
1.0722 |
-0.6844 |
|
-0.7374 |
-0.0129 |
1.0722 |
| C3 |
-0.2747 |
-0.4713 |
0.7795 |
|
0.6306 |
-0.5344 |
-0.4713 |
| C4 |
-0.2747 |
-0.4713 |
-0.7795 |
|
-0.8262 |
0.0210 |
-0.4713 |
| C5 |
0.9508 |
-1.0253 |
0.0000 |
|
0.3387 |
0.8884 |
-1.0253 |
| H6 |
-0.1540 |
1.8458 |
1.4380 |
|
1.2888 |
-0.6562 |
1.8458 |
| H7 |
-0.1540 |
1.8458 |
-1.4380 |
|
-1.3986 |
0.3683 |
1.8458 |
| H8 |
-0.8777 |
-1.0911 |
1.4351 |
|
1.0283 |
-1.3313 |
-1.0911 |
| H9 |
-0.8777 |
-1.0911 |
-1.4351 |
|
-1.6536 |
-0.3090 |
-1.0911 |
| H10 |
1.8806 |
-0.4577 |
0.0000 |
|
0.6698 |
1.7572 |
-0.4577 |
| H11 |
1.0711 |
-2.1104 |
0.0000 |
|
0.3815 |
1.0009 |
-2.1104 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.3688 |
1.5464 |
2.1273 |
2.5238 |
1.0867 |
2.2622 |
2.3678 |
3.0879 |
2.7302 |
3.5225 |
| C2 |
1.3688 |
| 2.1273 |
1.5464 |
2.5238 |
2.2622 |
1.0867 |
3.0879 |
2.3678 |
2.7302 |
3.5225 |
| C3 |
1.5464 |
2.1273 |
|
1.5591 |
1.5545 |
2.4118 |
3.2095 |
1.0851 |
2.3775 |
2.2920 |
2.2596 |
| C4 |
2.1273 |
1.5464 |
1.5591 |
|
1.5545 |
3.2095 |
2.4118 |
2.3775 |
1.0851 |
2.2920 |
2.2596 |
| C5 |
2.5238 |
2.5238 |
1.5545 |
1.5545 |
| 3.3959 |
3.3959 |
2.3253 |
2.3253 |
1.0894 |
1.0917 |
| H6 |
1.0867 |
2.2622 |
2.4118 |
3.2095 |
3.3959 |
| 2.8760 |
3.0247 |
4.1718 |
3.3932 |
4.3841 |
| H7 |
2.2622 |
1.0867 |
3.2095 |
2.4118 |
3.3959 |
2.8760 |
| 4.1718 |
3.0247 |
3.3932 |
4.3841 |
| H8 |
2.3678 |
3.0879 |
1.0851 |
2.3775 |
2.3253 |
3.0247 |
4.1718 |
| 2.8702 |
3.1731 |
2.6261 |
| H9 |
3.0879 |
2.3678 |
2.3775 |
1.0851 |
2.3253 |
4.1718 |
3.0247 |
2.8702 |
| 3.1731 |
2.6261 |
| H10 |
2.7302 |
2.7302 |
2.2920 |
2.2920 |
1.0894 |
3.3932 |
3.3932 |
3.1731 |
3.1731 |
| 1.8403 |
| H11 |
3.5225 |
3.5225 |
2.2596 |
2.2596 |
1.0917 |
4.3841 |
4.3841 |
2.6261 |
2.6261 |
1.8403 |
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Maximum atom distance is 4.3841Å
between atoms H6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
93.527 |
|
C1 |
C3 |
C4 |
86.473 |
|
C1 |
C3 |
C5 |
108.959 |
|
C2 |
C1 |
C3 |
93.527 |
|
C2 |
C4 |
C3 |
86.473 |
|
C2 |
C4 |
C5 |
108.959 |
|
C3 |
C4 |
C5 |
59.903 |
|
C3 |
C5 |
C4 |
60.193 |
|
C4 |
C3 |
C5 |
59.903 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
133.905 |
|
C1 |
C3 |
H8 |
127.392 |
|
C2 |
C1 |
H6 |
133.905 |
|
C2 |
C4 |
H9 |
127.392 |
|
C3 |
C1 |
H6 |
131.903 |
|
C3 |
C4 |
H9 |
127.167 |
|
C3 |
C5 |
H10 |
119.153 |
|
C3 |
C5 |
H11 |
116.176 |
|
C4 |
C2 |
H7 |
131.903 |
|
C4 |
C3 |
H8 |
127.167 |
|
C4 |
C5 |
H10 |
119.153 |
|
C4 |
C5 |
H11 |
116.176 |
|
C5 |
C3 |
H8 |
122.509 |
|
C5 |
C4 |
H9 |
122.509 |
|
H10 |
C5 |
H11 |
115.077 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.