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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

B3PW91/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.2449 -0.5365 0.7661   0.6211 -0.5110 -0.5365
C2 -0.2449 -0.5365 -0.7661   -0.8023 0.0561 -0.5365
C3 -0.2449 0.9930 0.7793   0.6334 -0.5159 0.9930
C4 -0.2449 0.9930 -0.7793   -0.8146 0.0610 0.9930
C5 0.9415 -1.0470 0.0000   0.3485 0.8746 -1.0470
H6 -0.8015 -1.1783 1.4528   1.0530 -1.2823 -1.1783
H7 -0.8015 -1.1783 -1.4528   -1.6463 -0.2068 -1.1783
H8 0.6130 1.4703 1.2821   1.4179 0.0949 1.4703
H9 0.6130 1.4703 -1.2821   -0.9642 1.0440 1.4703
H10 -1.1707 1.4193 1.1915   0.6735 -1.5286 1.4193
H11 -1.1707 1.4193 -1.1915   -1.5402 -0.6466 1.4193
H12 1.8837 -0.4858 0.0000   0.6972 1.7499 -0.4858
H13 1.0626 -2.1332 0.0000   0.3933 0.9872 -2.1332
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5322 1.5296 2.1743 1.5017 1.0924 2.3760 2.2427 2.9931 2.2053 2.9179 2.2628 2.2013
C2 1.5322 2.1743 1.5296 1.5017 2.3760 1.0924 2.9931 2.2427 2.9179 2.2053 2.2628 2.2013
C3 1.5296 2.1743 1.5587 2.4853 2.3405 3.1634 1.1029 2.2833 1.0995 2.2188 2.7064 3.4771
C4 2.1743 1.5296 1.5587 2.4853 3.1634 2.3405 2.2833 1.1029 2.2188 1.0995 2.7064 3.4771
C5 1.5017 1.5017 2.4853 2.4853 2.2729 2.2729 2.8441 2.8441 3.4589 3.4589 1.0967 1.0929
H6 1.0924 2.3760 2.3405 3.1634 2.2729 2.9057 3.0075 4.0615 2.6367 3.7250 3.1305 2.5490
H7 2.3760 1.0924 3.1634 2.3405 2.2729 2.9057 4.0615 3.0075 3.7250 2.6367 3.1305 2.5490
H8 2.2427 2.9931 1.1029 2.2833 2.8441 3.0075 4.0615 2.5642 1.7867 3.0500 2.6617 3.8511
H9 2.9931 2.2427 2.2833 1.1029 2.8441 4.0615 3.0075 2.5642 3.0500 1.7867 2.6617 3.8511
H10 2.2053 2.9179 1.0995 2.2188 3.4589 2.6367 3.7250 1.7867 3.0500 2.3829 3.7919 4.3621
H11 2.9179 2.2053 2.2188 1.0995 3.4589 3.7250 2.6367 3.0500 1.7867 2.3829 3.7919 4.3621
H12 2.2628 2.2628 2.7064 2.7064 1.0967 3.1305 3.1305 2.6617 2.6617 3.7919 3.7919 1.8407
H13 2.2013 2.2013 3.4771 3.4771 1.0929 2.5490 2.5490 3.8511 3.8511 4.3621 4.3621 1.8407
Maximum atom distance is 4.3621Å 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 90.496 C1 C2 C5 59.325
C1 C3 C4 89.504 C1 C5 C2 61.350
C2 C1 C3 90.496 C2 C1 C5 59.325
C2 C4 C3 89.504 C3 C1 C5 110.144
C4 C2 C5 110.144
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 128.952 C1 C3 H8 115.895
C1 C3 H10 113.015 C1 C5 H12 120.314
C1 C5 H13 115.180 C2 C1 H6 128.952
C2 C4 H9 115.895 C2 C4 H11 113.015
C2 C5 H12 120.314 C2 C5 H13 115.180
C3 C1 H6 125.593 C3 C4 H9 117.119
C3 C4 H11 112.014 C4 C2 H7 125.593
C4 C3 H8 117.119 C4 C3 H10 112.014
C5 C1 H6 121.570 C5 C2 H7 121.570
H8 C3 H10 108.439 H9 C4 H11 108.439
H12 C5 H13 114.418

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