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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
CCD/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2684 |
1.0552 |
0.6749 |
|
0.5378 |
-0.4882 |
1.0552 |
| C2 |
-0.2684 |
1.0552 |
-0.6749 |
|
-0.7262 |
-0.0144 |
1.0552 |
| C3 |
-0.2684 |
-0.4631 |
0.7607 |
|
0.6181 |
-0.5183 |
-0.4631 |
| C4 |
-0.2684 |
-0.4631 |
-0.7607 |
|
-0.8065 |
0.0157 |
-0.4631 |
| C5 |
0.9253 |
-1.0072 |
0.0000 |
|
0.3248 |
0.8665 |
-1.0072 |
| H6 |
-0.1236 |
1.8221 |
1.4235 |
|
1.2895 |
-0.6154 |
1.8221 |
| H7 |
-0.1236 |
1.8221 |
-1.4235 |
|
-1.3763 |
0.3839 |
1.8221 |
| H8 |
-0.8774 |
-1.0840 |
1.4007 |
|
1.0036 |
-1.3132 |
-1.0840 |
| H9 |
-0.8774 |
-1.0840 |
-1.4007 |
|
-1.6195 |
-0.3300 |
-1.0840 |
| H10 |
1.8552 |
-0.4509 |
0.0000 |
|
0.6512 |
1.7372 |
-0.4509 |
| H11 |
1.0351 |
-2.0872 |
0.0000 |
|
0.3633 |
0.9692 |
-2.0872 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.3499 |
1.5206 |
2.0895 |
2.4766 |
1.0814 |
2.2389 |
2.3396 |
3.0422 |
2.6895 |
3.4682 |
| C2 |
1.3499 |
| 2.0895 |
1.5206 |
2.4766 |
2.2389 |
1.0814 |
3.0422 |
2.3396 |
2.6895 |
3.4682 |
| C3 |
1.5206 |
2.0895 |
|
1.5214 |
1.5165 |
2.3837 |
3.1644 |
1.0799 |
2.3298 |
2.2558 |
2.2170 |
| C4 |
2.0895 |
1.5206 |
1.5214 |
|
1.5165 |
3.1644 |
2.3837 |
2.3298 |
1.0799 |
2.2558 |
2.2170 |
| C5 |
2.4766 |
2.4766 |
1.5165 |
1.5165 |
| 3.3364 |
3.3364 |
2.2842 |
2.2842 |
1.0836 |
1.0855 |
| H6 |
1.0814 |
2.2389 |
2.3837 |
3.1644 |
3.3364 |
| 2.8470 |
3.0023 |
4.1218 |
3.3329 |
4.3187 |
| H7 |
2.2389 |
1.0814 |
3.1644 |
2.3837 |
3.3364 |
2.8470 |
| 4.1218 |
3.0023 |
3.3329 |
4.3187 |
| H8 |
2.3396 |
3.0422 |
1.0799 |
2.3298 |
2.2842 |
3.0023 |
4.1218 |
| 2.8014 |
3.1353 |
2.5741 |
| H9 |
3.0422 |
2.3396 |
2.3298 |
1.0799 |
2.2842 |
4.1218 |
3.0023 |
2.8014 |
| 3.1353 |
2.5741 |
| H10 |
2.6895 |
2.6895 |
2.2558 |
2.2558 |
1.0836 |
3.3329 |
3.3329 |
3.1353 |
3.1353 |
| 1.8303 |
| H11 |
3.4682 |
3.4682 |
2.2170 |
2.2170 |
1.0855 |
4.3187 |
4.3187 |
2.5741 |
2.5741 |
1.8303 |
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Maximum atom distance is 4.3187Å
between atoms H6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
93.233 |
|
C1 |
C3 |
C4 |
86.767 |
|
C1 |
C3 |
C5 |
109.266 |
|
C2 |
C1 |
C3 |
93.233 |
|
C2 |
C4 |
C3 |
86.767 |
|
C2 |
C4 |
C5 |
109.266 |
|
C3 |
C4 |
C5 |
59.892 |
|
C3 |
C5 |
C4 |
60.216 |
|
C4 |
C3 |
C5 |
59.892 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
133.804 |
|
C1 |
C3 |
H8 |
127.412 |
|
C2 |
C1 |
H6 |
133.804 |
|
C2 |
C4 |
H9 |
127.412 |
|
C3 |
C1 |
H6 |
131.991 |
|
C3 |
C4 |
H9 |
126.345 |
|
C3 |
C5 |
H10 |
119.425 |
|
C3 |
C5 |
H11 |
115.884 |
|
C4 |
C2 |
H7 |
131.991 |
|
C4 |
C3 |
H8 |
126.345 |
|
C4 |
C5 |
H10 |
119.425 |
|
C4 |
C5 |
H11 |
115.884 |
|
C5 |
C3 |
H8 |
122.338 |
|
C5 |
C4 |
H9 |
122.338 |
|
H10 |
C5 |
H11 |
115.088 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.