return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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
Maximum atom distance is 5.0236Å between atoms H10 and H12.
picture of Cyclobutane, methylene-
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.