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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
CCD/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2700 |
1.0612 |
0.6788 |
|
0.5405 |
-0.4916 |
1.0612 |
| C2 |
-0.2700 |
1.0612 |
-0.6788 |
|
-0.7304 |
-0.0140 |
1.0612 |
| C3 |
-0.2700 |
-0.4673 |
0.7668 |
|
0.6228 |
-0.5225 |
-0.4673 |
| C4 |
-0.2700 |
-0.4673 |
-0.7668 |
|
-0.8128 |
0.0170 |
-0.4673 |
| C5 |
0.9321 |
-1.0109 |
0.0000 |
|
0.3279 |
0.8725 |
-1.0109 |
| H6 |
-0.1272 |
1.8405 |
1.4358 |
|
1.2992 |
-0.6241 |
1.8405 |
| H7 |
-0.1272 |
1.8405 |
-1.4358 |
|
-1.3887 |
0.3860 |
1.8405 |
| H8 |
-0.8854 |
-1.0975 |
1.4143 |
|
1.0125 |
-1.3263 |
-1.0975 |
| H9 |
-0.8854 |
-1.0975 |
-1.4143 |
|
-1.6354 |
-0.3313 |
-1.0975 |
| H10 |
1.8714 |
-0.4441 |
0.0000 |
|
0.6583 |
1.7518 |
-0.4441 |
| H11 |
1.0414 |
-2.1045 |
0.0000 |
|
0.3663 |
0.9749 |
-2.1045 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.3577 |
1.5310 |
2.1039 |
2.4899 |
1.0957 |
2.2581 |
2.3621 |
3.0692 |
2.7042 |
3.4932 |
| C2 |
1.3577 |
| 2.1039 |
1.5310 |
2.4899 |
2.2581 |
1.0957 |
3.0692 |
2.3621 |
2.7042 |
3.4932 |
| C3 |
1.5310 |
2.1039 |
|
1.5336 |
1.5260 |
2.4069 |
3.1933 |
1.0932 |
2.3523 |
2.2747 |
2.2335 |
| C4 |
2.1039 |
1.5310 |
1.5336 |
|
1.5260 |
3.1933 |
2.4069 |
2.3523 |
1.0932 |
2.2747 |
2.2335 |
| C5 |
2.4899 |
2.4899 |
1.5260 |
1.5260 |
| 3.3636 |
3.3636 |
2.3046 |
2.3046 |
1.0970 |
1.0991 |
| H6 |
1.0957 |
2.2581 |
2.4069 |
3.1933 |
3.3636 |
| 2.8715 |
3.0343 |
4.1628 |
3.3579 |
4.3577 |
| H7 |
2.2581 |
1.0957 |
3.1933 |
2.4069 |
3.3636 |
2.8715 |
| 4.1628 |
3.0343 |
3.3579 |
4.3577 |
| H8 |
2.3621 |
3.0692 |
1.0932 |
2.3523 |
2.3046 |
3.0343 |
4.1628 |
| 2.8286 |
3.1666 |
2.5936 |
| H9 |
3.0692 |
2.3621 |
2.3523 |
1.0932 |
2.3046 |
4.1628 |
3.0343 |
2.8286 |
| 3.1666 |
2.5936 |
| H10 |
2.7042 |
2.7042 |
2.2747 |
2.2747 |
1.0970 |
3.3579 |
3.3579 |
3.1666 |
3.1666 |
| 1.8562 |
| H11 |
3.4932 |
3.4932 |
2.2335 |
2.2335 |
1.0991 |
4.3577 |
4.3577 |
2.5936 |
2.5936 |
1.8562 |
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Maximum atom distance is 4.3577Å
between atoms H6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
93.294 |
|
C1 |
C3 |
C4 |
86.706 |
|
C1 |
C3 |
C5 |
109.073 |
|
C2 |
C1 |
C3 |
93.294 |
|
C2 |
C4 |
C3 |
86.706 |
|
C2 |
C4 |
C5 |
109.073 |
|
C3 |
C4 |
C5 |
59.834 |
|
C3 |
C5 |
C4 |
60.332 |
|
C4 |
C3 |
C5 |
59.834 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
133.696 |
|
C1 |
C3 |
H8 |
127.558 |
|
C2 |
C1 |
H6 |
133.696 |
|
C2 |
C4 |
H9 |
127.558 |
|
C3 |
C1 |
H6 |
132.091 |
|
C3 |
C4 |
H9 |
126.319 |
|
C3 |
C5 |
H10 |
119.373 |
|
C3 |
C5 |
H11 |
115.647 |
|
C4 |
C2 |
H7 |
132.091 |
|
C4 |
C3 |
H8 |
126.319 |
|
C4 |
C5 |
H10 |
119.373 |
|
C4 |
C5 |
H11 |
115.647 |
|
C5 |
C3 |
H8 |
122.392 |
|
C5 |
C4 |
H9 |
122.392 |
|
H10 |
C5 |
H11 |
115.394 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.