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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
MP2/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2711 |
1.0551 |
0.6826 |
|
0.5405 |
-0.4973 |
1.0551 |
| C2 |
-0.2711 |
1.0551 |
-0.6826 |
|
-0.7344 |
-0.0090 |
1.0551 |
| C3 |
-0.2711 |
-0.4646 |
0.7681 |
|
0.6204 |
-0.5279 |
-0.4646 |
| C4 |
-0.2711 |
-0.4646 |
-0.7681 |
|
-0.8143 |
0.0216 |
-0.4646 |
| C5 |
0.9321 |
-1.0043 |
0.0000 |
|
0.3333 |
0.8704 |
-1.0043 |
| H6 |
-0.1126 |
1.8334 |
1.4372 |
|
1.3019 |
-0.6192 |
1.8334 |
| H7 |
-0.1126 |
1.8334 |
-1.4372 |
|
-1.3824 |
0.4089 |
1.8334 |
| H8 |
-0.8861 |
-1.1033 |
1.4065 |
|
0.9966 |
-1.3305 |
-1.1033 |
| H9 |
-0.8861 |
-1.1033 |
-1.4065 |
|
-1.6303 |
-0.3244 |
-1.1033 |
| H10 |
1.8623 |
-0.4242 |
0.0000 |
|
0.6660 |
1.7391 |
-0.4242 |
| H11 |
1.0484 |
-2.0966 |
0.0000 |
|
0.3750 |
0.9791 |
-2.0966 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.3653 |
1.5221 |
2.1010 |
2.4809 |
1.0955 |
2.2637 |
2.3581 |
3.0661 |
2.6843 |
3.4843 |
| C2 |
1.3653 |
| 2.1010 |
1.5221 |
2.4809 |
2.2637 |
1.0955 |
3.0661 |
2.3581 |
2.6843 |
3.4843 |
| C3 |
1.5221 |
2.1010 |
|
1.5362 |
1.5261 |
2.3987 |
3.1889 |
1.0925 |
2.3484 |
2.2678 |
2.2349 |
| C4 |
2.1010 |
1.5221 |
1.5362 |
|
1.5261 |
3.1889 |
2.3987 |
2.3484 |
1.0925 |
2.2678 |
2.2349 |
| C5 |
2.4809 |
2.4809 |
1.5261 |
1.5261 |
| 3.3481 |
3.3481 |
2.3008 |
2.3008 |
1.0963 |
1.0985 |
| H6 |
1.0955 |
2.2637 |
2.3987 |
3.1889 |
3.3481 |
| 2.8744 |
3.0370 |
4.1604 |
3.3260 |
4.3426 |
| H7 |
2.2637 |
1.0955 |
3.1889 |
2.3987 |
3.3481 |
2.8744 |
| 4.1604 |
3.0370 |
3.3260 |
4.3426 |
| H8 |
2.3581 |
3.0661 |
1.0925 |
2.3484 |
2.3008 |
3.0370 |
4.1604 |
| 2.8130 |
3.1611 |
2.5898 |
| H9 |
3.0661 |
2.3581 |
2.3484 |
1.0925 |
2.3008 |
4.1604 |
3.0370 |
2.8130 |
| 3.1611 |
2.5898 |
| H10 |
2.6843 |
2.6843 |
2.2678 |
2.2678 |
1.0963 |
3.3260 |
3.3260 |
3.1611 |
3.1611 |
| 1.8599 |
| H11 |
3.4843 |
3.4843 |
2.2349 |
2.2349 |
1.0985 |
4.3426 |
4.3426 |
2.5898 |
2.5898 |
1.8599 |
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Maximum atom distance is 4.3426Å
between atoms H6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
93.220 |
|
C1 |
C3 |
C4 |
86.780 |
|
C1 |
C3 |
C5 |
108.957 |
|
C2 |
C1 |
C3 |
93.220 |
|
C2 |
C4 |
C3 |
86.780 |
|
C2 |
C4 |
C5 |
108.957 |
|
C3 |
C4 |
C5 |
59.779 |
|
C3 |
C5 |
C4 |
60.442 |
|
C4 |
C3 |
C5 |
59.779 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
133.533 |
|
C1 |
C3 |
H8 |
128.060 |
|
C2 |
C1 |
H6 |
133.533 |
|
C2 |
C4 |
H9 |
128.060 |
|
C3 |
C1 |
H6 |
132.113 |
|
C3 |
C4 |
H9 |
125.753 |
|
C3 |
C5 |
H10 |
118.802 |
|
C3 |
C5 |
H11 |
115.798 |
|
C4 |
C2 |
H7 |
132.113 |
|
C4 |
C3 |
H8 |
125.753 |
|
C4 |
C5 |
H10 |
118.802 |
|
C4 |
C5 |
H11 |
115.798 |
|
C5 |
C3 |
H8 |
122.081 |
|
C5 |
C4 |
H9 |
122.081 |
|
H10 |
C5 |
H11 |
115.870 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.