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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
B3LYP/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2670 |
1.0582 |
0.6705 |
|
-0.2525 |
1.0582 |
0.6761 |
| C2 |
-0.2670 |
1.0582 |
-0.6705 |
|
-0.2813 |
1.0582 |
-0.6646 |
| C3 |
-0.2670 |
-0.4607 |
0.7620 |
|
-0.2505 |
-0.4607 |
0.7675 |
| C4 |
-0.2670 |
-0.4607 |
-0.7620 |
|
-0.2833 |
-0.4607 |
-0.7560 |
| C5 |
0.9238 |
-1.0161 |
0.0000 |
|
0.9236 |
-1.0161 |
-0.0198 |
| H6 |
-0.1247 |
1.8296 |
1.4204 |
|
-0.0942 |
1.8297 |
1.4227 |
| H7 |
-0.1247 |
1.8296 |
-1.4204 |
|
-0.1552 |
1.8296 |
-1.4174 |
| H8 |
-0.8868 |
-1.0813 |
1.3972 |
|
-0.8565 |
-1.0813 |
1.4160 |
| H9 |
-0.8868 |
-1.0813 |
-1.3972 |
|
-0.9166 |
-1.0814 |
-1.3778 |
| H10 |
1.8630 |
-0.4703 |
0.0000 |
|
1.8625 |
-0.4703 |
-0.0400 |
| H11 |
1.0248 |
-2.0999 |
0.0000 |
|
1.0246 |
-2.0999 |
-0.0220 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.3410 |
1.5216 |
2.0878 |
2.4840 |
1.0852 |
2.2332 |
2.3431 |
3.0393 |
2.7060 |
3.4774 |
| C2 |
1.3410 |
| 2.0878 |
1.5216 |
2.4840 |
2.2332 |
1.0852 |
3.0393 |
2.3431 |
2.7060 |
3.4774 |
| C3 |
1.5216 |
2.0878 |
|
1.5239 |
1.5189 |
2.3873 |
3.1668 |
1.0830 |
2.3305 |
2.2622 |
2.2218 |
| C4 |
2.0878 |
1.5216 |
1.5239 |
|
1.5189 |
3.1668 |
2.3873 |
2.3305 |
1.0830 |
2.2622 |
2.2218 |
| C5 |
2.4840 |
2.4840 |
1.5189 |
1.5189 |
| 3.3489 |
3.3489 |
2.2880 |
2.2880 |
1.0862 |
1.0885 |
| H6 |
1.0852 |
2.2332 |
2.3873 |
3.1668 |
3.3489 |
| 2.8408 |
3.0092 |
4.1223 |
3.3553 |
4.3336 |
| H7 |
2.2332 |
1.0852 |
3.1668 |
2.3873 |
3.3489 |
2.8408 |
| 4.1223 |
3.0092 |
3.3553 |
4.3336 |
| H8 |
2.3431 |
3.0393 |
1.0830 |
2.3305 |
2.2880 |
3.0092 |
4.1223 |
| 2.7944 |
3.1443 |
2.5776 |
| H9 |
3.0393 |
2.3431 |
2.3305 |
1.0830 |
2.2880 |
4.1223 |
3.0092 |
2.7944 |
| 3.1443 |
2.5776 |
| H10 |
2.7060 |
2.7060 |
2.2622 |
2.2622 |
1.0862 |
3.3553 |
3.3553 |
3.1443 |
3.1443 |
| 1.8325 |
| H11 |
3.4774 |
3.4774 |
2.2218 |
2.2218 |
1.0885 |
4.3336 |
4.3336 |
2.5776 |
2.5776 |
1.8325 |
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Maximum atom distance is 4.3336Å
between atoms H6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
93.446 |
|
C1 |
C3 |
C4 |
86.554 |
|
C1 |
C3 |
C5 |
109.563 |
|
C2 |
C1 |
C3 |
93.446 |
|
C2 |
C4 |
C3 |
86.554 |
|
C2 |
C4 |
C5 |
109.563 |
|
C3 |
C4 |
C5 |
59.890 |
|
C3 |
C5 |
C4 |
60.219 |
|
C4 |
C3 |
C5 |
59.890 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
133.709 |
|
C1 |
C3 |
H8 |
127.395 |
|
C2 |
C1 |
H6 |
133.709 |
|
C2 |
C4 |
H9 |
127.395 |
|
C3 |
C1 |
H6 |
131.917 |
|
C3 |
C4 |
H9 |
125.913 |
|
C3 |
C5 |
H10 |
119.611 |
|
C3 |
C5 |
H11 |
115.901 |
|
C4 |
C2 |
H7 |
131.917 |
|
C4 |
C3 |
H8 |
125.913 |
|
C4 |
C5 |
H10 |
119.611 |
|
C4 |
C5 |
H11 |
115.901 |
|
C5 |
C3 |
H8 |
122.233 |
|
C5 |
C4 |
H9 |
122.233 |
|
H10 |
C5 |
H11 |
114.839 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.