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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
BLYP/cc-pVTZ
Point group is not available
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7968 |
-0.9467 |
0.0000 |
|
0.2799 |
0.7460 |
-0.9467 |
| H2 |
1.5248 |
-1.7532 |
0.0000 |
|
0.5357 |
1.4276 |
-1.7532 |
| C3 |
-0.5508 |
-1.0869 |
0.0000 |
|
-0.1935 |
-0.5157 |
-1.0869 |
| H4 |
-1.1095 |
-2.0170 |
0.0000 |
|
-0.3898 |
-1.0388 |
-2.0170 |
| C5 |
1.1387 |
0.4843 |
0.0000 |
|
0.4001 |
1.0662 |
0.4843 |
| H6 |
2.1527 |
0.8747 |
0.0000 |
|
0.7563 |
2.0155 |
0.8747 |
| C7 |
0.0000 |
1.2184 |
0.0000 |
|
0.0000 |
0.0000 |
1.2184 |
| H8 |
-0.0781 |
2.3006 |
0.0000 |
|
-0.0274 |
-0.0731 |
2.3006 |
| C9 |
-1.1877 |
0.2837 |
0.0000 |
|
-0.4172 |
-1.1120 |
0.2837 |
| H10 |
-1.8360 |
0.4390 |
0.8786 |
|
0.1776 |
-2.0276 |
0.4390 |
| H11 |
-1.8360 |
0.4390 |
-0.8786 |
|
-1.4676 |
-1.4103 |
0.4390 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
C3 |
H4 |
C5 |
H6 |
C7 |
H8 |
C9 |
H10 |
H11 |
| C1 |
|
1.0865 |
1.3548 |
2.1862 |
1.4713 |
2.2706 |
2.3070 |
3.3631 |
2.3349 |
3.1021 |
3.1021 |
| H2 |
1.0865 |
| 2.1799 |
2.6475 |
2.2706 |
2.7019 |
3.3400 |
4.3592 |
3.3921 |
4.1076 |
4.1076 |
| C3 |
1.3548 |
2.1799 |
|
1.0851 |
2.3072 |
3.3402 |
2.3701 |
3.4203 |
1.5113 |
2.1799 |
2.1799 |
| H4 |
2.1862 |
2.6475 |
1.0851 |
| 3.3633 |
4.3594 |
3.4203 |
4.4391 |
2.3020 |
2.7077 |
2.7077 |
| C5 |
1.4713 |
2.2706 |
2.3072 |
3.3633 |
|
1.0865 |
1.3548 |
2.1862 |
2.3351 |
3.1021 |
3.1021 |
| H6 |
2.2706 |
2.7019 |
3.3402 |
4.3594 |
1.0865 |
| 2.1800 |
2.6476 |
3.3923 |
4.1075 |
4.1075 |
| C7 |
2.3070 |
3.3400 |
2.3701 |
3.4203 |
1.3548 |
2.1800 |
|
1.0851 |
1.5114 |
2.1795 |
2.1795 |
| H8 |
3.3631 |
4.3592 |
3.4203 |
4.4391 |
2.1862 |
2.6476 |
1.0851 |
| 2.3020 |
2.7070 |
2.7070 |
| C9 |
2.3349 |
3.3921 |
1.5113 |
2.3020 |
2.3351 |
3.3923 |
1.5114 |
2.3020 |
|
1.1029 |
1.1029 |
| H10 |
3.1021 |
4.1076 |
2.1799 |
2.7077 |
3.1021 |
4.1075 |
2.1795 |
2.7070 |
1.1029 |
| 1.7572 |
| H11 |
3.1021 |
4.1076 |
2.1799 |
2.7077 |
3.1021 |
4.1075 |
2.1795 |
2.7070 |
1.1029 |
1.7572 |
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Maximum atom distance is 4.4391Å
between atoms H4 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
53.650 |
|
C1 |
C3 |
C4 |
126.935 |
|
C1 |
C3 |
C5 |
36.981 |
|
C2 |
C1 |
C3 |
126.127 |
|
C2 |
C4 |
C3 |
53.288 |
|
C2 |
C4 |
C5 |
42.332 |
|
C3 |
C4 |
C5 |
10.956 |
|
C3 |
C5 |
C4 |
5.128 |
|
C4 |
C3 |
C5 |
163.916 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
14.906 |
|
C1 |
C3 |
H8 |
76.115 |
|
C2 |
C1 |
H6 |
101.263 |
|
C2 |
C4 |
H9 |
86.227 |
|
C3 |
C1 |
H6 |
132.609 |
|
C3 |
C4 |
H9 |
32.939 |
|
C3 |
C5 |
H10 |
44.588 |
|
C3 |
C5 |
H11 |
44.588 |
|
C4 |
C2 |
H7 |
68.555 |
|
C4 |
C3 |
H8 |
156.950 |
|
C4 |
C5 |
H10 |
49.314 |
|
C4 |
C5 |
H11 |
49.314 |
|
C5 |
C3 |
H8 |
39.135 |
|
C5 |
C4 |
H9 |
43.895 |
|
H10 |
C5 |
H11 |
32.906 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.