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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
B1B95/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2680 |
1.0481 |
0.6715 |
|
0.5335 |
-0.4879 |
1.0481 |
| C2 |
-0.2680 |
1.0481 |
-0.6715 |
|
-0.7228 |
-0.0134 |
1.0481 |
| C3 |
-0.2680 |
-0.4612 |
0.7564 |
|
0.6129 |
-0.5179 |
-0.4612 |
| C4 |
-0.2680 |
-0.4612 |
-0.7564 |
|
-0.8023 |
0.0166 |
-0.4612 |
| C5 |
0.9247 |
-0.9984 |
0.0000 |
|
0.3267 |
0.8651 |
-0.9984 |
| H6 |
-0.1296 |
1.8169 |
1.4240 |
|
1.2864 |
-0.6244 |
1.8169 |
| H7 |
-0.1296 |
1.8169 |
-1.4240 |
|
-1.3780 |
0.3819 |
1.8169 |
| H8 |
-0.8771 |
-1.0877 |
1.3958 |
|
0.9959 |
-1.3137 |
-1.0877 |
| H9 |
-0.8771 |
-1.0877 |
-1.3958 |
|
-1.6157 |
-0.3274 |
-1.0877 |
| H10 |
1.8516 |
-0.4312 |
0.0000 |
|
0.6542 |
1.7322 |
-0.4312 |
| H11 |
1.0444 |
-2.0803 |
0.0000 |
|
0.3690 |
0.9771 |
-2.0803 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.3429 |
1.5117 |
2.0777 |
2.4620 |
1.0846 |
2.2363 |
2.3361 |
3.0342 |
2.6706 |
3.4584 |
| C2 |
1.3429 |
| 2.0777 |
1.5117 |
2.4620 |
2.2363 |
1.0846 |
3.0342 |
2.3361 |
2.6706 |
3.4584 |
| C3 |
1.5117 |
2.0777 |
|
1.5128 |
1.5110 |
2.3779 |
3.1564 |
1.0828 |
2.3228 |
2.2507 |
2.2172 |
| C4 |
2.0777 |
1.5117 |
1.5128 |
|
1.5110 |
3.1564 |
2.3779 |
2.3228 |
1.0828 |
2.2507 |
2.2172 |
| C5 |
2.4620 |
2.4620 |
1.5110 |
1.5110 |
| 3.3264 |
3.3264 |
2.2810 |
2.2810 |
1.0867 |
1.0885 |
| H6 |
1.0846 |
2.2363 |
2.3779 |
3.1564 |
3.3264 |
| 2.8480 |
2.9994 |
4.1166 |
3.3177 |
4.3121 |
| H7 |
2.2363 |
1.0846 |
3.1564 |
2.3779 |
3.3264 |
2.8480 |
| 4.1166 |
2.9994 |
3.3177 |
4.3121 |
| H8 |
2.3361 |
3.0342 |
1.0828 |
2.3228 |
2.2810 |
2.9994 |
4.1166 |
| 2.7916 |
3.1345 |
2.5741 |
| H9 |
3.0342 |
2.3361 |
2.3228 |
1.0828 |
2.2810 |
4.1166 |
2.9994 |
2.7916 |
| 3.1345 |
2.5741 |
| H10 |
2.6706 |
2.6706 |
2.2507 |
2.2507 |
1.0867 |
3.3177 |
3.3177 |
3.1345 |
3.1345 |
| 1.8360 |
| H11 |
3.4584 |
3.4584 |
2.2172 |
2.2172 |
1.0885 |
4.3121 |
4.3121 |
2.5741 |
2.5741 |
1.8360 |
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Maximum atom distance is 4.3121Å
between atoms H6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
93.221 |
|
C1 |
C3 |
C4 |
86.779 |
|
C1 |
C3 |
C5 |
109.075 |
|
C2 |
C1 |
C3 |
93.221 |
|
C2 |
C4 |
C3 |
86.779 |
|
C2 |
C4 |
C5 |
109.075 |
|
C3 |
C4 |
C5 |
59.961 |
|
C3 |
C5 |
C4 |
60.078 |
|
C4 |
C3 |
C5 |
59.961 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
133.933 |
|
C1 |
C3 |
H8 |
127.651 |
|
C2 |
C1 |
H6 |
133.933 |
|
C2 |
C4 |
H9 |
127.651 |
|
C3 |
C1 |
H6 |
131.965 |
|
C3 |
C4 |
H9 |
126.195 |
|
C3 |
C5 |
H10 |
119.191 |
|
C3 |
C5 |
H11 |
116.114 |
|
C4 |
C2 |
H7 |
131.965 |
|
C4 |
C3 |
H8 |
126.195 |
|
C4 |
C5 |
H10 |
119.191 |
|
C4 |
C5 |
H11 |
116.114 |
|
C5 |
C3 |
H8 |
122.275 |
|
C5 |
C4 |
H9 |
122.275 |
|
H10 |
C5 |
H11 |
115.148 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.