|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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=FULL/6-31G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.0779 |
-0.6761 |
0.0923 |
|
-0.2980 |
-1.0400 |
-0.6761 |
| C2 |
-1.0780 |
0.6760 |
0.0923 |
|
-0.2980 |
-1.0401 |
0.6760 |
| C3 |
0.3454 |
-0.7589 |
-0.4056 |
|
-0.2559 |
0.4673 |
-0.7589 |
| C4 |
0.3454 |
0.7591 |
-0.4053 |
|
-0.2556 |
0.4672 |
0.7591 |
| C5 |
1.2482 |
-0.0001 |
0.5406 |
|
0.9500 |
0.9735 |
-0.0001 |
| H6 |
-1.7468 |
-1.4219 |
0.4978 |
|
-0.1575 |
-1.8096 |
-1.4219 |
| H7 |
-1.7471 |
1.4217 |
0.4979 |
|
-0.1576 |
-1.8098 |
1.4217 |
| H8 |
0.7353 |
-1.3915 |
-1.1873 |
|
-0.8473 |
1.1102 |
-1.3915 |
| H9 |
0.7353 |
1.3919 |
-1.1869 |
|
-0.8468 |
1.1100 |
1.3919 |
| H10 |
1.0214 |
-0.0003 |
1.5987 |
|
1.8578 |
0.3845 |
-0.0003 |
| H11 |
2.3041 |
-0.0000 |
0.2942 |
|
1.0961 |
2.0479 |
-0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.3521 |
1.5102 |
2.0816 |
2.4635 |
1.0808 |
2.2389 |
2.3317 |
3.0333 |
2.6708 |
3.4548 |
| C2 |
1.3521 |
| 2.0816 |
1.5102 |
2.4636 |
2.2390 |
1.0808 |
3.0332 |
2.3317 |
2.6710 |
3.4550 |
| C3 |
1.5102 |
2.0816 |
|
1.5181 |
1.5120 |
2.3734 |
3.1543 |
1.0785 |
2.3213 |
2.2472 |
2.2141 |
| C4 |
2.0816 |
1.5102 |
1.5181 |
|
1.5121 |
3.1544 |
2.3734 |
2.3213 |
1.0785 |
2.2472 |
2.2141 |
| C5 |
2.4635 |
2.4636 |
1.5120 |
1.5121 |
| 3.3157 |
3.3159 |
2.2770 |
2.2770 |
1.0821 |
1.0843 |
| H6 |
1.0808 |
2.2390 |
2.3734 |
3.1544 |
3.3157 |
| 2.8436 |
3.0003 |
4.1130 |
3.3009 |
4.2981 |
| H7 |
2.2389 |
1.0808 |
3.1543 |
2.3734 |
3.3159 |
2.8436 |
| 4.1129 |
3.0002 |
3.3013 |
4.2983 |
| H8 |
2.3317 |
3.0332 |
1.0785 |
2.3213 |
2.2770 |
3.0003 |
4.1129 |
| 2.7834 |
3.1272 |
2.5675 |
| H9 |
3.0333 |
2.3317 |
2.3213 |
1.0785 |
2.2770 |
4.1130 |
3.0002 |
2.7834 |
| 3.1272 |
2.5675 |
| H10 |
2.6708 |
2.6710 |
2.2472 |
2.2472 |
1.0821 |
3.3009 |
3.3013 |
3.1272 |
3.1272 |
| 1.8295 |
| H11 |
3.4548 |
3.4550 |
2.2141 |
2.2141 |
1.0843 |
4.2981 |
4.2983 |
2.5675 |
2.5675 |
1.8295 |
|
Maximum atom distance is 4.2983Å
between atoms H7 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
93.151 |
|
C1 |
C3 |
C4 |
86.851 |
|
C1 |
C3 |
C5 |
109.201 |
|
C2 |
C1 |
C3 |
93.150 |
|
C2 |
C4 |
C3 |
86.848 |
|
C2 |
C4 |
C5 |
109.207 |
|
C3 |
C4 |
C5 |
59.868 |
|
C3 |
C5 |
C4 |
60.263 |
|
C4 |
C3 |
C5 |
59.869 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
133.628 |
|
C1 |
C3 |
H8 |
127.726 |
|
C2 |
C1 |
H6 |
133.630 |
|
C2 |
C4 |
H9 |
127.723 |
|
C3 |
C1 |
H6 |
132.003 |
|
C3 |
C4 |
H9 |
125.915 |
|
C3 |
C5 |
H10 |
119.121 |
|
C3 |
C5 |
H11 |
116.056 |
|
C4 |
C2 |
H7 |
132.000 |
|
C4 |
C3 |
H8 |
125.916 |
|
C4 |
C5 |
H10 |
119.122 |
|
C4 |
C5 |
H11 |
116.058 |
|
C5 |
C3 |
H8 |
122.144 |
|
C5 |
C4 |
H9 |
122.143 |
|
H10 |
C5 |
H11 |
115.234 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.