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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
wB97X-D/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2674 |
1.0549 |
0.6696 |
|
1.0815 |
0.6696 |
0.1208 |
| C2 |
-0.2674 |
1.0549 |
-0.6696 |
|
1.0815 |
-0.6696 |
0.1208 |
| C3 |
-0.2674 |
-0.4597 |
0.7579 |
|
-0.3363 |
0.7579 |
-0.4120 |
| C4 |
-0.2674 |
-0.4597 |
-0.7579 |
|
-0.3363 |
-0.7579 |
-0.4120 |
| C5 |
0.9239 |
-1.0117 |
0.0000 |
|
-1.2720 |
0.0000 |
0.5089 |
| H6 |
-0.1219 |
1.8247 |
1.4207 |
|
1.7509 |
1.4207 |
0.5278 |
| H7 |
-0.1219 |
1.8247 |
-1.4207 |
|
1.7509 |
-1.4207 |
0.5278 |
| H8 |
-0.8865 |
-1.0817 |
1.3939 |
|
-0.7007 |
1.3939 |
-1.2104 |
| H9 |
-0.8865 |
-1.0817 |
-1.3939 |
|
-0.7007 |
-1.3939 |
-1.2104 |
| H10 |
1.8621 |
-0.4609 |
0.0000 |
|
-1.0865 |
0.0000 |
1.5809 |
| H11 |
1.0290 |
-2.0966 |
0.0000 |
|
-2.3245 |
0.0000 |
0.2257 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.3391 |
1.5172 |
2.0813 |
2.4775 |
1.0853 |
2.2322 |
2.3394 |
3.0342 |
2.6982 |
3.4728 |
| C2 |
1.3391 |
| 2.0813 |
1.5172 |
2.4775 |
2.2322 |
1.0853 |
3.0342 |
2.3394 |
2.6982 |
3.4728 |
| C3 |
1.5172 |
2.0813 |
|
1.5157 |
1.5160 |
2.3831 |
3.1600 |
1.0838 |
2.3238 |
2.2603 |
2.2213 |
| C4 |
2.0813 |
1.5172 |
1.5157 |
|
1.5160 |
3.1600 |
2.3831 |
2.3238 |
1.0838 |
2.2603 |
2.2213 |
| C5 |
2.4775 |
2.4775 |
1.5160 |
1.5160 |
| 3.3402 |
3.3402 |
2.2859 |
2.2859 |
1.0879 |
1.0899 |
| H6 |
1.0853 |
2.2322 |
2.3831 |
3.1600 |
3.3402 |
| 2.8414 |
3.0054 |
4.1175 |
3.3434 |
4.3265 |
| H7 |
2.2322 |
1.0853 |
3.1600 |
2.3831 |
3.3402 |
2.8414 |
| 4.1175 |
3.0054 |
3.3434 |
4.3265 |
| H8 |
2.3394 |
3.0342 |
1.0838 |
2.3238 |
2.2859 |
3.0054 |
4.1175 |
| 2.7878 |
3.1437 |
2.5773 |
| H9 |
3.0342 |
2.3394 |
2.3238 |
1.0838 |
2.2859 |
4.1175 |
3.0054 |
2.7878 |
| 3.1437 |
2.5773 |
| H10 |
2.6982 |
2.6982 |
2.2603 |
2.2603 |
1.0879 |
3.3434 |
3.3434 |
3.1437 |
3.1437 |
| 1.8356 |
| H11 |
3.4728 |
3.4728 |
2.2213 |
2.2213 |
1.0899 |
4.3265 |
4.3265 |
2.5773 |
2.5773 |
1.8356 |
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Maximum atom distance is 4.3265Å
between atoms H6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
93.337 |
|
C1 |
C3 |
C4 |
86.663 |
|
C1 |
C3 |
C5 |
109.535 |
|
C2 |
C1 |
C3 |
93.337 |
|
C2 |
C4 |
C3 |
86.663 |
|
C2 |
C4 |
C5 |
109.535 |
|
C3 |
C4 |
C5 |
60.005 |
|
C3 |
C5 |
C4 |
59.990 |
|
C4 |
C3 |
C5 |
60.005 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
133.795 |
|
C1 |
C3 |
H8 |
127.376 |
|
C2 |
C1 |
H6 |
133.795 |
|
C2 |
C4 |
H9 |
127.376 |
|
C3 |
C1 |
H6 |
131.895 |
|
C3 |
C4 |
H9 |
125.932 |
|
C3 |
C5 |
H10 |
119.559 |
|
C3 |
C5 |
H11 |
115.991 |
|
C4 |
C2 |
H7 |
131.895 |
|
C4 |
C3 |
H8 |
125.932 |
|
C4 |
C5 |
H10 |
119.559 |
|
C4 |
C5 |
H11 |
115.991 |
|
C5 |
C3 |
H8 |
122.230 |
|
C5 |
C4 |
H9 |
122.230 |
|
H10 |
C5 |
H11 |
114.880 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.