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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

QCISD/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.2489 -0.5438 0.7720   0.6241 -0.5181 -0.5438
C2 -0.2489 -0.5438 -0.7720   -0.8092 0.0561 -0.5438
C3 -0.2489 0.9964 0.7853   0.6365 -0.5230 0.9964
C4 -0.2489 0.9964 -0.7853   -0.8216 0.0610 0.9964
C5 0.9531 -1.0416 0.0000   0.3544 0.8848 -1.0416
H6 -0.7988 -1.1927 1.4615   1.0597 -1.2850 -1.1927
H7 -0.7988 -1.1927 -1.4615   -1.6537 -0.1981 -1.1927
H8 0.6156 1.4703 1.2862   1.4229 0.0932 1.4703
H9 0.6156 1.4703 -1.2862   -0.9651 1.0497 1.4703
H10 -1.1782 1.4254 1.1961   0.6722 -1.5385 1.4254
H11 -1.1782 1.4254 -1.1961   -1.5484 -0.6489 1.4254
H12 1.8856 -0.4591 0.0000   0.7012 1.7504 -0.4591
H13 1.0913 -2.1289 0.0000   0.4058 1.0130 -2.1289
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5441 1.5402 2.1903 1.5128 1.0949 2.3900 2.2513 3.0067 2.2183 2.9351 2.2714 2.2146
C2 1.5441 2.1903 1.5402 1.5128 2.3900 1.0949 3.0067 2.2513 2.9351 2.2183 2.2714 2.2146
C3 1.5402 2.1903 1.5706 2.4930 2.3562 3.1847 1.1058 2.2942 1.1029 2.2302 2.7002 3.4900
C4 2.1903 1.5402 1.5706 2.4930 3.1847 2.3562 2.2942 1.1058 2.2302 1.1029 2.7002 3.4900
C5 1.5128 1.5128 2.4930 2.4930 2.2865 2.2865 2.8422 2.8422 3.4726 3.4726 1.0995 1.0960
H6 1.0949 2.3900 2.3562 3.1847 2.2865 2.9230 3.0204 4.0795 2.6587 3.7498 3.1433 2.5661
H7 2.3900 1.0949 3.1847 2.3562 2.2865 2.9230 4.0795 3.0204 3.7498 2.6587 3.1433 2.5661
H8 2.2513 3.0067 1.1058 2.2942 2.8422 3.0204 4.0795 2.5724 1.7966 3.0629 2.6439 3.8516
H9 3.0067 2.2513 2.2942 1.1058 2.8422 4.0795 3.0204 2.5724 3.0629 1.7966 2.6439 3.8516
H10 2.2183 2.9351 1.1029 2.2302 3.4726 2.6587 3.7498 1.7966 3.0629 2.3921 3.7906 4.3833
H11 2.9351 2.2183 2.2302 1.1029 3.4726 3.7498 2.6587 3.0629 1.7966 2.3921 3.7906 4.3833
H12 2.2714 2.2714 2.7002 2.7002 1.0995 3.1433 3.1433 2.6439 2.6439 3.7906 3.7906 1.8491
H13 2.2146 2.2146 3.4900 3.4900 1.0960 2.5661 2.5661 3.8516 3.8516 4.3833 4.3833 1.8491
Maximum atom distance is 4.3833Å 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 90.494 C1 C2 C5 59.315
C1 C3 C4 89.506 C1 C5 C2 61.370
C2 C1 C3 90.494 C2 C1 C5 59.315
C2 C4 C3 89.506 C3 C1 C5 109.480
C4 C2 C5 109.480
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 129.027 C1 C3 H8 115.626
C1 C3 H10 113.089 C1 C5 H12 119.967
C1 C5 H13 115.252 C2 C1 H6 129.027
C2 C4 H9 115.626 C2 C4 H11 113.089
C2 C5 H12 119.967 C2 C5 H13 115.252
C3 C1 H6 125.958 C3 C4 H9 116.934
C3 C4 H11 111.865 C4 C2 H7 125.958
C4 C3 H8 116.934 C4 C3 H10 111.865
C5 C1 H6 121.693 C5 C2 H7 121.693
H8 C3 H10 108.863 H9 C4 H11 108.863
H12 C5 H13 114.752

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