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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=FULL/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2685 |
1.0491 |
0.6761 |
|
1.0765 |
0.6761 |
0.1175 |
| C2 |
-0.2685 |
1.0491 |
-0.6761 |
|
1.0765 |
-0.6761 |
0.1175 |
| C3 |
-0.2685 |
-0.4592 |
0.7594 |
|
-0.3355 |
0.7594 |
-0.4128 |
| C4 |
-0.2685 |
-0.4592 |
-0.7594 |
|
-0.3355 |
-0.7594 |
-0.4128 |
| C5 |
0.9220 |
-1.0023 |
0.0000 |
|
-1.2624 |
0.0000 |
0.5108 |
| H6 |
-0.1044 |
1.8175 |
1.4264 |
|
1.7382 |
1.4264 |
0.5412 |
| H7 |
-0.1044 |
1.8175 |
-1.4264 |
|
1.7382 |
-1.4264 |
0.5412 |
| H8 |
-0.8847 |
-1.0862 |
1.3943 |
|
-0.7059 |
1.3943 |
-1.2101 |
| H9 |
-0.8847 |
-1.0862 |
-1.3943 |
|
-0.7059 |
-1.3943 |
-1.2101 |
| H10 |
1.8533 |
-0.4410 |
0.0000 |
|
-1.0644 |
0.0000 |
1.5800 |
| H11 |
1.0366 |
-2.0858 |
0.0000 |
|
-2.3171 |
0.0000 |
0.2372 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.3522 |
1.5106 |
2.0822 |
2.4662 |
1.0864 |
2.2445 |
2.3356 |
3.0374 |
2.6794 |
3.4623 |
| C2 |
1.3522 |
| 2.0822 |
1.5106 |
2.4662 |
2.2445 |
1.0864 |
3.0374 |
2.3356 |
2.6794 |
3.4623 |
| C3 |
1.5106 |
2.0822 |
|
1.5189 |
1.5129 |
2.3781 |
3.1604 |
1.0844 |
2.3263 |
2.2537 |
2.2194 |
| C4 |
2.0822 |
1.5106 |
1.5189 |
|
1.5129 |
3.1604 |
2.3781 |
2.3263 |
1.0844 |
2.2537 |
2.2194 |
| C5 |
2.4662 |
2.4662 |
1.5129 |
1.5129 |
| 3.3225 |
3.3225 |
2.2837 |
2.2837 |
1.0874 |
1.0896 |
| H6 |
1.0864 |
2.2445 |
2.3781 |
3.1604 |
3.3225 |
| 2.8528 |
3.0068 |
4.1227 |
3.3118 |
4.3095 |
| H7 |
2.2445 |
1.0864 |
3.1604 |
2.3781 |
3.3225 |
2.8528 |
| 4.1227 |
3.0068 |
3.3118 |
4.3095 |
| H8 |
2.3356 |
3.0374 |
1.0844 |
2.3263 |
2.2837 |
3.0068 |
4.1227 |
| 2.7887 |
3.1396 |
2.5758 |
| H9 |
3.0374 |
2.3356 |
2.3263 |
1.0844 |
2.2837 |
4.1227 |
3.0068 |
2.7887 |
| 3.1396 |
2.5758 |
| H10 |
2.6794 |
2.6794 |
2.2537 |
2.2537 |
1.0874 |
3.3118 |
3.3118 |
3.1396 |
3.1396 |
| 1.8364 |
| H11 |
3.4623 |
3.4623 |
2.2194 |
2.2194 |
1.0896 |
4.3095 |
4.3095 |
2.5758 |
2.5758 |
1.8364 |
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Maximum atom distance is 4.3095Å
between atoms H6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
93.163 |
|
C1 |
C3 |
C4 |
86.837 |
|
C1 |
C3 |
C5 |
109.311 |
|
C2 |
C1 |
C3 |
93.163 |
|
C2 |
C4 |
C3 |
86.837 |
|
C2 |
C4 |
C5 |
109.311 |
|
C3 |
C4 |
C5 |
59.869 |
|
C3 |
C5 |
C4 |
60.263 |
|
C4 |
C3 |
C5 |
59.869 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
133.680 |
|
C1 |
C3 |
H8 |
127.560 |
|
C2 |
C1 |
H6 |
133.680 |
|
C2 |
C4 |
H9 |
127.560 |
|
C3 |
C1 |
H6 |
131.920 |
|
C3 |
C4 |
H9 |
125.839 |
|
C3 |
C5 |
H10 |
119.255 |
|
C3 |
C5 |
H11 |
116.088 |
|
C4 |
C2 |
H7 |
131.920 |
|
C4 |
C3 |
H8 |
125.839 |
|
C4 |
C5 |
H10 |
119.255 |
|
C4 |
C5 |
H11 |
116.088 |
|
C5 |
C3 |
H8 |
122.244 |
|
C5 |
C4 |
H9 |
122.244 |
|
H10 |
C5 |
H11 |
115.033 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.