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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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Geometry for C5H8 (Cyclobutane, methylene-)
1A' CS
1910171554
InChI=1S/C5H8/c1-5-3-2-4-5/h1-4H2 INChIKey=QIRVGKYPAOQVNP-UHFFFAOYSA-N
G3
This model chemistry uses a geometry from
MP2=FULL/6-31G*
Point group is Cs
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| C1 |
0.2461 |
-0.3875 |
1.0912 |
| C2 |
0.2461 |
-0.3875 |
-1.0912 |
| C3 |
-0.1172 |
0.6045 |
0.0000 |
| C4 |
0.2461 |
-1.4908 |
0.0000 |
| C5 |
-0.6546 |
1.8244 |
0.0000 |
| H6 |
-0.4654 |
-0.4985 |
1.9155 |
| H7 |
-0.4654 |
-0.4985 |
-1.9155 |
| H8 |
1.2425 |
-0.2105 |
1.5118 |
| H9 |
1.2425 |
-0.2105 |
-1.5118 |
| H10 |
-0.8852 |
2.3452 |
0.9256 |
| H11 |
-0.8852 |
2.3452 |
-0.9256 |
| H12 |
1.0962 |
-2.1774 |
0.0000 |
| H13 |
-0.6784 |
-2.0734 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
| 2.1824 |
1.5188 |
1.5517 |
2.6257 |
1.0946 |
3.0917 |
1.0960 |
2.7928 |
2.9622 |
3.5798 |
2.2621 |
2.2108 |
| C2 |
2.1824 |
|
1.5188 |
1.5517 |
2.6257 |
3.0917 |
1.0946 |
2.7928 |
1.0960 |
3.5798 |
2.9622 |
2.2621 |
2.2108 |
| C3 |
1.5188 |
1.5188 |
| 2.1265 |
1.3330 |
2.2377 |
2.2377 |
2.1906 |
2.1906 |
2.1158 |
2.1158 |
3.0350 |
2.7361 |
| C4 |
1.5517 |
1.5517 |
2.1265 |
| 3.4353 |
2.2716 |
2.2716 |
2.2175 |
2.2175 |
4.1050 |
4.1050 |
1.0928 |
1.0928 |
| C5 |
2.6257 |
2.6257 |
1.3330 |
3.4353 |
| 3.0168 |
3.0168 |
3.1663 |
3.1663 |
1.0868 |
1.0868 |
4.3680 |
3.8978 |
| H6 |
1.0946 |
3.0917 |
2.2377 |
2.2716 |
3.0168 |
| 3.8311 |
1.7784 |
3.8401 |
3.0402 |
4.0417 |
2.9877 |
2.4889 |
| H7 |
3.0917 |
1.0946 |
2.2377 |
2.2716 |
3.0168 |
3.8311 |
| 3.8401 |
1.7784 |
4.0417 |
3.0402 |
2.9877 |
2.4889 |
| H8 |
1.0960 |
2.7928 |
2.1906 |
2.2175 |
3.1663 |
1.7784 |
3.8401 |
| 3.0237 |
3.3767 |
4.1231 |
2.4851 |
3.0734 |
| H9 |
2.7928 |
1.0960 |
2.1906 |
2.2175 |
3.1663 |
3.8401 |
1.7784 |
3.0237 |
| 4.1231 |
3.3767 |
2.4851 |
3.0734 |
| H10 |
2.9622 |
3.5798 |
2.1158 |
4.1050 |
1.0868 |
3.0402 |
4.0417 |
3.3767 |
4.1231 |
| 1.8512 |
5.0236 |
4.5192 |
| H11 |
3.5798 |
2.9622 |
2.1158 |
4.1050 |
1.0868 |
4.0417 |
3.0402 |
4.1231 |
3.3767 |
1.8512 |
| 5.0236 |
4.5192 |
| H12 |
2.2621 |
2.2621 |
3.0350 |
1.0928 |
4.3680 |
2.9877 |
2.9877 |
2.4851 |
2.4851 |
5.0236 |
5.0236 |
| 1.7776 |
| H13 |
2.2108 |
2.2108 |
2.7361 |
1.0928 |
3.8978 |
2.4889 |
2.4889 |
3.0734 |
3.0734 |
4.5192 |
4.5192 |
1.7776 |
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Maximum atom distance is 5.0236Å
between atoms H10 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.