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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/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2675 |
1.0544 |
0.6710 |
|
0.5340 |
-0.4863 |
1.0544 |
| C2 |
-0.2675 |
1.0544 |
-0.6710 |
|
-0.7222 |
-0.0144 |
1.0544 |
| C3 |
-0.2675 |
-0.4603 |
0.7587 |
|
0.6162 |
-0.5172 |
-0.4603 |
| C4 |
-0.2675 |
-0.4603 |
-0.7587 |
|
-0.8043 |
0.0165 |
-0.4603 |
| C5 |
0.9249 |
-1.0103 |
0.0000 |
|
0.3253 |
0.8658 |
-1.0103 |
| H6 |
-0.1272 |
1.8246 |
1.4218 |
|
1.2862 |
-0.6191 |
1.8246 |
| H7 |
-0.1272 |
1.8246 |
-1.4218 |
|
-1.3757 |
0.3810 |
1.8246 |
| H8 |
-0.8840 |
-1.0828 |
1.3957 |
|
0.9957 |
-1.3184 |
-1.0828 |
| H9 |
-0.8840 |
-1.0828 |
-1.3957 |
|
-1.6175 |
-0.3367 |
-1.0828 |
| H10 |
1.8611 |
-0.4568 |
0.0000 |
|
0.6546 |
1.7422 |
-0.4568 |
| H11 |
1.0311 |
-2.0945 |
0.0000 |
|
0.3626 |
0.9652 |
-2.0945 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.3419 |
1.5172 |
2.0829 |
2.4769 |
1.0847 |
2.2344 |
2.3395 |
3.0363 |
2.6953 |
3.4716 |
| C2 |
1.3419 |
| 2.0829 |
1.5172 |
2.4769 |
2.2344 |
1.0847 |
3.0363 |
2.3395 |
2.6953 |
3.4716 |
| C3 |
1.5172 |
2.0829 |
|
1.5175 |
1.5165 |
2.3832 |
3.1615 |
1.0833 |
2.3258 |
2.2598 |
2.2209 |
| C4 |
2.0829 |
1.5172 |
1.5175 |
|
1.5165 |
3.1615 |
2.3832 |
2.3258 |
1.0833 |
2.2598 |
2.2209 |
| C5 |
2.4769 |
2.4769 |
1.5165 |
1.5165 |
| 3.3414 |
3.3414 |
2.2859 |
2.2859 |
1.0877 |
1.0893 |
| H6 |
1.0847 |
2.2344 |
2.3832 |
3.1615 |
3.3414 |
| 2.8436 |
3.0044 |
4.1188 |
3.3436 |
4.3269 |
| H7 |
2.2344 |
1.0847 |
3.1615 |
2.3832 |
3.3414 |
2.8436 |
| 4.1188 |
3.0044 |
3.3436 |
4.3269 |
| H8 |
2.3395 |
3.0363 |
1.0833 |
2.3258 |
2.2859 |
3.0044 |
4.1188 |
| 2.7915 |
3.1426 |
2.5766 |
| H9 |
3.0363 |
2.3395 |
2.3258 |
1.0833 |
2.2859 |
4.1188 |
3.0044 |
2.7915 |
| 3.1426 |
2.5766 |
| H10 |
2.6953 |
2.6953 |
2.2598 |
2.2598 |
1.0877 |
3.3436 |
3.3436 |
3.1426 |
3.1426 |
| 1.8360 |
| H11 |
3.4716 |
3.4716 |
2.2209 |
2.2209 |
1.0893 |
4.3269 |
4.3269 |
2.5766 |
2.5766 |
1.8360 |
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Maximum atom distance is 4.3269Å
between atoms H6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
93.317 |
|
C1 |
C3 |
C4 |
86.683 |
|
C1 |
C3 |
C5 |
109.460 |
|
C2 |
C1 |
C3 |
93.317 |
|
C2 |
C4 |
C3 |
86.683 |
|
C2 |
C4 |
C5 |
109.460 |
|
C3 |
C4 |
C5 |
59.979 |
|
C3 |
C5 |
C4 |
60.041 |
|
C4 |
C3 |
C5 |
59.979 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
133.806 |
|
C1 |
C3 |
H8 |
127.429 |
|
C2 |
C1 |
H6 |
133.806 |
|
C2 |
C4 |
H9 |
127.429 |
|
C3 |
C1 |
H6 |
131.972 |
|
C3 |
C4 |
H9 |
126.017 |
|
C3 |
C5 |
H10 |
119.485 |
|
C3 |
C5 |
H11 |
115.953 |
|
C4 |
C2 |
H7 |
131.972 |
|
C4 |
C3 |
H8 |
126.017 |
|
C4 |
C5 |
H10 |
119.485 |
|
C4 |
C5 |
H11 |
115.953 |
|
C5 |
C3 |
H8 |
122.223 |
|
C5 |
C4 |
H9 |
122.223 |
|
H10 |
C5 |
H11 |
114.996 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.