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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
B3LYP/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2678 |
1.0585 |
0.6721 |
|
1.0851 |
0.6721 |
0.1210 |
| C2 |
-0.2678 |
1.0585 |
-0.6721 |
|
1.0851 |
-0.6721 |
0.1210 |
| C3 |
-0.2678 |
-0.4606 |
0.7608 |
|
-0.3372 |
0.7608 |
-0.4125 |
| C4 |
-0.2678 |
-0.4606 |
-0.7608 |
|
-0.3372 |
-0.7608 |
-0.4125 |
| C5 |
0.9252 |
-1.0162 |
0.0000 |
|
-1.2764 |
0.0000 |
0.5094 |
| H6 |
-0.1229 |
1.8292 |
1.4244 |
|
1.7559 |
1.4244 |
0.5274 |
| H7 |
-0.1229 |
1.8292 |
-1.4244 |
|
1.7559 |
-1.4244 |
0.5274 |
| H8 |
-0.8859 |
-1.0815 |
1.4010 |
|
-0.7015 |
1.4010 |
-1.2094 |
| H9 |
-0.8859 |
-1.0815 |
-1.4010 |
|
-0.7015 |
-1.4010 |
-1.2094 |
| H10 |
1.8671 |
-0.4705 |
0.0000 |
|
-1.0963 |
0.0000 |
1.5829 |
| H11 |
1.0268 |
-2.1023 |
0.0000 |
|
-2.3290 |
0.0000 |
0.2230 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.3442 |
1.5216 |
2.0882 |
2.4858 |
1.0868 |
2.2384 |
2.3437 |
3.0429 |
2.7106 |
3.4811 |
| C2 |
1.3442 |
| 2.0882 |
1.5216 |
2.4858 |
2.2384 |
1.0868 |
3.0429 |
2.3437 |
2.7106 |
3.4811 |
| C3 |
1.5216 |
2.0882 |
|
1.5215 |
1.5202 |
2.3885 |
3.1685 |
1.0851 |
2.3325 |
2.2664 |
2.2248 |
| C4 |
2.0882 |
1.5216 |
1.5215 |
|
1.5202 |
3.1685 |
2.3885 |
2.3325 |
1.0851 |
2.2664 |
2.2248 |
| C5 |
2.4858 |
2.4858 |
1.5202 |
1.5202 |
| 3.3502 |
3.3502 |
2.2907 |
2.2907 |
1.0885 |
1.0908 |
| H6 |
1.0868 |
2.2384 |
2.3885 |
3.1685 |
3.3502 |
| 2.8488 |
3.0092 |
4.1277 |
3.3582 |
4.3368 |
| H7 |
2.2384 |
1.0868 |
3.1685 |
2.3885 |
3.3502 |
2.8488 |
| 4.1277 |
3.0092 |
3.3582 |
4.3368 |
| H8 |
2.3437 |
3.0429 |
1.0851 |
2.3325 |
2.2907 |
3.0092 |
4.1277 |
| 2.8019 |
3.1488 |
2.5813 |
| H9 |
3.0429 |
2.3437 |
2.3325 |
1.0851 |
2.2907 |
4.1277 |
3.0092 |
2.8019 |
| 3.1488 |
2.5813 |
| H10 |
2.7106 |
2.7106 |
2.2664 |
2.2664 |
1.0885 |
3.3582 |
3.3582 |
3.1488 |
3.1488 |
| 1.8354 |
| H11 |
3.4811 |
3.4811 |
2.2248 |
2.2248 |
1.0908 |
4.3368 |
4.3368 |
2.5813 |
2.5813 |
1.8354 |
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Maximum atom distance is 4.3368Å
between atoms H6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
93.341 |
|
C1 |
C3 |
C4 |
86.659 |
|
C1 |
C3 |
C5 |
109.617 |
|
C2 |
C1 |
C3 |
93.341 |
|
C2 |
C4 |
C3 |
86.659 |
|
C2 |
C4 |
C5 |
109.617 |
|
C3 |
C4 |
C5 |
59.970 |
|
C3 |
C5 |
C4 |
60.059 |
|
C4 |
C3 |
C5 |
59.970 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
133.808 |
|
C1 |
C3 |
H8 |
127.276 |
|
C2 |
C1 |
H6 |
133.808 |
|
C2 |
C4 |
H9 |
127.276 |
|
C3 |
C1 |
H6 |
131.888 |
|
C3 |
C4 |
H9 |
126.155 |
|
C3 |
C5 |
H10 |
119.726 |
|
C3 |
C5 |
H11 |
115.911 |
|
C4 |
C2 |
H7 |
131.888 |
|
C4 |
C3 |
H8 |
126.155 |
|
C4 |
C5 |
H10 |
119.726 |
|
C4 |
C5 |
H11 |
115.911 |
|
C5 |
C3 |
H8 |
122.218 |
|
C5 |
C4 |
H9 |
122.218 |
|
H10 |
C5 |
H11 |
114.746 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.