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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 C5H8 (Bicyclo[2.1.0]pentane)
1A' CS
1910171554
InChI=1S/C5H8/c1-2-5-3-4(1)5/h4-5H,1-3H2 INChIKey=MHLPKAGDPWUOOT-UHFFFAOYSA-N
wB97X-D/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2456 |
-0.5378 |
0.7611 |
|
-0.4085 |
0.7611 |
-0.4274 |
| C2 |
-0.2456 |
-0.5378 |
-0.7611 |
|
-0.4085 |
-0.7611 |
-0.4274 |
| C3 |
-0.2456 |
0.9918 |
0.7804 |
|
1.0122 |
0.7804 |
0.1394 |
| C4 |
-0.2456 |
0.9918 |
-0.7804 |
|
1.0122 |
-0.7804 |
0.1394 |
| C5 |
0.9426 |
-1.0418 |
0.0000 |
|
-1.3169 |
0.0000 |
0.4894 |
| H6 |
-0.7988 |
-1.1747 |
1.4403 |
|
-0.7950 |
1.4403 |
-1.1772 |
| H7 |
-0.7988 |
-1.1747 |
-1.4403 |
|
-0.7950 |
-1.4403 |
-1.1772 |
| H8 |
0.6097 |
1.4598 |
1.2760 |
|
1.1299 |
1.2760 |
1.1073 |
| H9 |
0.6097 |
1.4598 |
-1.2760 |
|
1.1299 |
-1.2760 |
1.1073 |
| H10 |
-1.1642 |
1.4147 |
1.1895 |
|
1.7454 |
1.1895 |
-0.5570 |
| H11 |
-1.1642 |
1.4147 |
-1.1895 |
|
1.7454 |
-1.1895 |
-0.5570 |
| H12 |
1.8731 |
-0.4781 |
0.0000 |
|
-1.1383 |
0.0000 |
1.5625 |
| H13 |
1.0731 |
-2.1183 |
0.0000 |
|
-2.3652 |
0.0000 |
0.2117 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5223 |
1.5297 |
2.1716 |
1.4984 |
1.0830 |
2.3575 |
2.2332 |
2.9786 |
2.1998 |
2.9088 |
2.2521 |
2.1947 |
| C2 |
1.5223 |
| 2.1716 |
1.5297 |
1.4984 |
2.3575 |
1.0830 |
2.9786 |
2.2332 |
2.9088 |
2.1998 |
2.2521 |
2.1947 |
| C3 |
1.5297 |
2.1716 |
|
1.5608 |
2.4812 |
2.3313 |
3.1513 |
1.0938 |
2.2759 |
1.0908 |
2.2143 |
2.6942 |
3.4671 |
| C4 |
2.1716 |
1.5297 |
1.5608 |
| 2.4812 |
3.1513 |
2.3313 |
2.2759 |
1.0938 |
2.2143 |
1.0908 |
2.6942 |
3.4671 |
| C5 |
1.4984 |
1.4984 |
2.4812 |
2.4812 |
| 2.2637 |
2.2637 |
2.8279 |
2.8279 |
3.4478 |
3.4478 |
1.0880 |
1.0844 |
| H6 |
1.0830 |
2.3575 |
2.3313 |
3.1513 |
2.2637 |
| 2.8805 |
2.9919 |
4.0377 |
2.6270 |
3.7087 |
3.1142 |
2.5434 |
| H7 |
2.3575 |
1.0830 |
3.1513 |
2.3313 |
2.2637 |
2.8805 |
| 4.0377 |
2.9919 |
3.7087 |
2.6270 |
3.1142 |
2.5434 |
| H8 |
2.2332 |
2.9786 |
1.0938 |
2.2759 |
2.8279 |
2.9919 |
4.0377 |
| 2.5521 |
1.7766 |
3.0377 |
2.6420 |
3.8270 |
| H9 |
2.9786 |
2.2332 |
2.2759 |
1.0938 |
2.8279 |
4.0377 |
2.9919 |
2.5521 |
| 3.0377 |
1.7766 |
2.6420 |
3.8270 |
| H10 |
2.1998 |
2.9088 |
1.0908 |
2.2143 |
3.4478 |
2.6270 |
3.7087 |
1.7766 |
3.0377 |
| 2.3791 |
3.7713 |
4.3477 |
| H11 |
2.9088 |
2.1998 |
2.2143 |
1.0908 |
3.4478 |
3.7087 |
2.6270 |
3.0377 |
1.7766 |
2.3791 |
| 3.7713 |
4.3477 |
| H12 |
2.2521 |
2.2521 |
2.6942 |
2.6942 |
1.0880 |
3.1142 |
3.1142 |
2.6420 |
2.6420 |
3.7713 |
3.7713 |
| 1.8249 |
| H13 |
2.1947 |
2.1947 |
3.4671 |
3.4671 |
1.0844 |
2.5434 |
2.5434 |
3.8270 |
3.8270 |
4.3477 |
4.3477 |
1.8249 |
|
Maximum atom distance is 4.3477Å
between atoms H10 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
90.722 |
|
C1 |
C2 |
C5 |
59.471 |
|
C1 |
C3 |
C4 |
89.278 |
|
C1 |
C5 |
C2 |
61.058 |
|
C2 |
C1 |
C3 |
90.722 |
|
C2 |
C1 |
C5 |
59.471 |
|
C2 |
C4 |
C3 |
89.278 |
|
C3 |
C1 |
C5 |
110.044 |
|
C4 |
C2 |
C5 |
110.044 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
128.836 |
|
C1 |
C3 |
H8 |
115.697 |
|
C1 |
C3 |
H10 |
113.103 |
|
C1 |
C5 |
H12 |
120.264 |
|
C1 |
C5 |
H13 |
115.430 |
|
C2 |
C1 |
H6 |
128.836 |
|
C2 |
C4 |
H9 |
115.697 |
|
C2 |
C4 |
H11 |
113.103 |
|
C2 |
C5 |
H12 |
120.264 |
|
C2 |
C5 |
H13 |
115.430 |
|
C3 |
C1 |
H6 |
125.463 |
|
C3 |
C4 |
H9 |
116.944 |
|
C3 |
C4 |
H11 |
112.027 |
|
C4 |
C2 |
H7 |
125.463 |
|
C4 |
C3 |
H8 |
116.944 |
|
C4 |
C3 |
H10 |
112.027 |
|
C5 |
C1 |
H6 |
121.718 |
|
C5 |
C2 |
H7 |
121.718 |
|
H8 |
C3 |
H10 |
108.823 |
|
H9 |
C4 |
H11 |
108.823 |
|
H12 |
C5 |
H13 |
114.289 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.