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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

MP2/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.2478 -0.5412 0.7656   0.6184 -0.5149 -0.5412
C2 -0.2478 -0.5412 -0.7656   -0.8028 0.0549 -0.5412
C3 -0.2478 0.9863 0.7804   0.6321 -0.5204 0.9863
C4 -0.2478 0.9863 -0.7804   -0.8165 0.0604 0.9863
C5 0.9479 -1.0262 0.0000   0.3527 0.8798 -1.0262
H6 -0.7851 -1.1871 1.4463   1.0502 -1.2669 -1.1871
H7 -0.7851 -1.1871 -1.4463   -1.6346 -0.1905 -1.1871
H8 0.6049 1.4543 1.2779   1.4112 0.0859 1.4543
H9 0.6049 1.4543 -1.2779   -0.9609 1.0370 1.4543
H10 -1.1671 1.4114 1.1821   0.6628 -1.5232 1.4114
H11 -1.1671 1.4114 -1.1821   -1.5315 -0.6434 1.4114
H12 1.8633 -0.4420 0.0000   0.6934 1.7295 -0.4420
H13 1.0913 -2.0995 0.0000   0.4061 1.0129 -2.0995
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5311 1.5276 2.1733 1.5003 1.0813 2.3660 2.2297 2.9807 2.1981 2.9071 2.2478 2.1926
C2 1.5311 2.1733 1.5276 1.5003 2.3660 1.0813 2.9807 2.2297 2.9071 2.1981 2.2478 2.1926
C3 1.5276 2.1733 1.5607 2.4675 2.3357 3.1576 1.0925 2.2765 1.0896 2.2084 2.6657 3.4532
C4 2.1733 1.5276 1.5607 2.4675 3.1576 2.3357 2.2765 1.0925 2.2084 1.0896 2.6657 3.4532
C5 1.5003 1.5003 2.4675 2.4675 2.2629 2.2629 2.8113 2.8113 3.4369 3.4369 1.0859 1.0829
H6 1.0813 2.3660 2.3357 3.1576 2.2629 2.8925 2.9895 4.0410 2.6397 3.7157 3.1082 2.5387
H7 2.3660 1.0813 3.1576 2.3357 2.2629 2.8925 4.0410 2.9895 3.7157 2.6397 3.1082 2.5387
H8 2.2297 2.9807 1.0925 2.2765 2.8113 2.9895 4.0410 2.5557 1.7752 3.0321 2.6100 3.8077
H9 2.9807 2.2297 2.2765 1.0925 2.8113 4.0410 2.9895 2.5557 3.0321 1.7752 2.6100 3.8077
H10 2.1981 2.9071 1.0896 2.2084 3.4369 2.6397 3.7157 1.7752 3.0321 2.3642 3.7438 4.3387
H11 2.9071 2.1981 2.2084 1.0896 3.4369 3.7157 2.6397 3.0321 1.7752 2.3642 3.7438 4.3387
H12 2.2478 2.2478 2.6657 2.6657 1.0859 3.1082 3.1082 2.6100 2.6100 3.7438 3.7438 1.8285
H13 2.1926 2.1926 3.4532 3.4532 1.0829 2.5387 2.5387 3.8077 3.8077 4.3387 4.3387 1.8285
Maximum atom distance is 4.3387Å between atoms H10 and H13.
picture of Bicyclo[2.1.0]pentane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 90.555 C1 C2 C5 59.318
C1 C3 C4 89.445 C1 C5 C2 61.364
C2 C1 C3 90.555 C2 C1 C5 59.318
C2 C4 C3 89.445 C3 C1 C5 109.157
C4 C2 C5 109.157
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 129.016 C1 C3 H8 115.640
C1 C3 H10 113.186 C1 C5 H12 119.864
C1 C5 H13 115.211 C2 C1 H6 129.016
C2 C4 H9 115.640 C2 C4 H11 113.186
C2 C5 H12 119.864 C2 C5 H13 115.211
C3 C1 H6 126.239 C3 C4 H9 117.087
C3 C4 H11 111.634 C4 C2 H7 126.239
C4 C3 H8 117.087 C4 C3 H10 111.634
C5 C1 H6 121.615 C5 C2 H7 121.615
H8 C3 H10 108.877 H9 C4 H11 108.877
H12 C5 H13 114.932

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.