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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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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
CCD/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2680 |
1.0551 |
0.6735 |
|
0.5334 |
-0.4907 |
1.0551 |
| C2 |
-0.2680 |
1.0551 |
-0.6735 |
|
-0.7247 |
-0.0099 |
1.0551 |
| C3 |
-0.2680 |
-0.4627 |
0.7594 |
|
0.6137 |
-0.5214 |
-0.4627 |
| C4 |
-0.2680 |
-0.4627 |
-0.7594 |
|
-0.8050 |
0.0208 |
-0.4627 |
| C5 |
0.9233 |
-1.0074 |
0.0000 |
|
0.3296 |
0.8625 |
-1.0074 |
| H6 |
-0.1200 |
1.8212 |
1.4216 |
|
1.2851 |
-0.6196 |
1.8212 |
| H7 |
-0.1200 |
1.8212 |
-1.4216 |
|
-1.3708 |
0.3953 |
1.8212 |
| H8 |
-0.8779 |
-1.0821 |
1.3992 |
|
0.9936 |
-1.3195 |
-1.0821 |
| H9 |
-0.8779 |
-1.0821 |
-1.3992 |
|
-1.6204 |
-0.3206 |
-1.0821 |
| H10 |
1.8552 |
-0.4557 |
0.0000 |
|
0.6623 |
1.7329 |
-0.4557 |
| H11 |
1.0316 |
-2.0871 |
0.0000 |
|
0.3683 |
0.9636 |
-2.0871 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.3469 |
1.5203 |
2.0873 |
2.4753 |
1.0809 |
2.2356 |
2.3380 |
3.0390 |
2.6915 |
3.4664 |
| C2 |
1.3469 |
| 2.0873 |
1.5203 |
2.4753 |
2.2356 |
1.0809 |
3.0390 |
2.3380 |
2.6915 |
3.4664 |
| C3 |
1.5203 |
2.0873 |
|
1.5188 |
1.5141 |
2.3826 |
3.1615 |
1.0794 |
2.3270 |
2.2549 |
2.2145 |
| C4 |
2.0873 |
1.5203 |
1.5188 |
|
1.5141 |
3.1615 |
2.3826 |
2.3270 |
1.0794 |
2.2549 |
2.2145 |
| C5 |
2.4753 |
2.4753 |
1.5141 |
1.5141 |
| 3.3333 |
3.3333 |
2.2821 |
2.2821 |
1.0829 |
1.0850 |
| H6 |
1.0809 |
2.2356 |
2.3826 |
3.1615 |
3.3333 |
| 2.8432 |
3.0007 |
4.1183 |
3.3327 |
4.3153 |
| H7 |
2.2356 |
1.0809 |
3.1615 |
2.3826 |
3.3333 |
2.8432 |
| 4.1183 |
3.0007 |
3.3327 |
4.3153 |
| H8 |
2.3380 |
3.0390 |
1.0794 |
2.3270 |
2.2821 |
3.0007 |
4.1183 |
| 2.7984 |
3.1337 |
2.5718 |
| H9 |
3.0390 |
2.3380 |
2.3270 |
1.0794 |
2.2821 |
4.1183 |
3.0007 |
2.7984 |
| 3.1337 |
2.5718 |
| H10 |
2.6915 |
2.6915 |
2.2549 |
2.2549 |
1.0829 |
3.3327 |
3.3327 |
3.1337 |
3.1337 |
| 1.8274 |
| H11 |
3.4664 |
3.4664 |
2.2145 |
2.2145 |
1.0850 |
4.3153 |
4.3153 |
2.5718 |
2.5718 |
1.8274 |
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Maximum atom distance is 4.3153Å
between atoms H6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
93.239 |
|
C1 |
C3 |
C4 |
86.761 |
|
C1 |
C3 |
C5 |
109.320 |
|
C2 |
C1 |
C3 |
93.239 |
|
C2 |
C4 |
C3 |
86.761 |
|
C2 |
C4 |
C5 |
109.320 |
|
C3 |
C4 |
C5 |
59.899 |
|
C3 |
C5 |
C4 |
60.203 |
|
C4 |
C3 |
C5 |
59.899 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
133.797 |
|
C1 |
C3 |
H8 |
127.329 |
|
C2 |
C1 |
H6 |
133.797 |
|
C2 |
C4 |
H9 |
127.329 |
|
C3 |
C1 |
H6 |
131.949 |
|
C3 |
C4 |
H9 |
126.355 |
|
C3 |
C5 |
H10 |
119.588 |
|
C3 |
C5 |
H11 |
115.879 |
|
C4 |
C2 |
H7 |
131.949 |
|
C4 |
C3 |
H8 |
126.355 |
|
C4 |
C5 |
H10 |
119.588 |
|
C4 |
C5 |
H11 |
115.879 |
|
C5 |
C3 |
H8 |
122.378 |
|
C5 |
C4 |
H9 |
122.378 |
|
H10 |
C5 |
H11 |
114.901 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.