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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

HF/CEP-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.2490 -0.5431 0.7647   -0.4106 0.7647 -0.4340
C2 -0.2490 -0.5431 -0.7647   -0.4106 -0.7647 -0.4340
C3 -0.2490 0.9957 0.7843   1.0166 0.7843 0.1413
C4 -0.2490 0.9957 -0.7843   1.0166 -0.7843 0.1413
C5 0.9542 -1.0405 0.0000   -1.3217 0.0000 0.4960
H6 -0.7934 -1.1806 1.4476   -0.7983 1.4476 -1.1772
H7 -0.7934 -1.1806 -1.4476   -0.7983 -1.4476 -1.1772
H8 0.6023 1.4650 1.2801   1.1335 1.2801 1.1064
H9 0.6023 1.4650 -1.2801   1.1335 -1.2801 1.1064
H10 -1.1673 1.4160 1.1918   1.7497 1.1918 -0.5532
H11 -1.1673 1.4160 -1.1918   1.7497 -1.1918 -0.5532
H12 1.8804 -0.4744 0.0000   -1.1431 0.0000 1.5667
H13 1.0877 -2.1153 0.0000   -2.3685 0.0000 0.2180
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5295 1.5390 2.1835 1.5099 1.0812 2.3658 2.2412 2.9897 2.2054 2.9171 2.2637 2.2008
C2 1.5295 2.1835 1.5390 1.5099 2.3658 1.0812 2.9897 2.2412 2.9171 2.2054 2.2637 2.2008
C3 1.5390 2.1835 1.5686 2.4918 2.3394 3.1645 1.0912 2.2818 1.0890 2.2192 2.7039 3.4757
C4 2.1835 1.5390 1.5686 2.4918 3.1645 2.3394 2.2818 1.0912 2.2192 1.0890 2.7039 3.4757
C5 1.5099 1.5099 2.4918 2.4918 2.2736 2.2736 2.8354 2.8354 3.4576 3.4576 1.0855 1.0831
H6 1.0812 2.3658 2.3394 3.1645 2.2736 2.8952 2.9959 4.0481 2.6358 3.7213 3.1215 2.5510
H7 2.3658 1.0812 3.1645 2.3394 2.2736 2.8952 4.0481 2.9959 3.7213 2.6358 3.1215 2.5510
H8 2.2412 2.9897 1.0912 2.2818 2.8354 2.9959 4.0481 2.5602 1.7725 3.0404 2.6521 3.8331
H9 2.9897 2.2412 2.2818 1.0912 2.8354 4.0481 2.9959 2.5602 3.0404 1.7725 2.6521 3.8331
H10 2.2054 2.9171 1.0890 2.2192 3.4576 2.6358 3.7213 1.7725 3.0404 2.3835 3.7792 4.3561
H11 2.9171 2.2054 2.2192 1.0890 3.4576 3.7213 2.6358 3.0404 1.7725 2.3835 3.7792 4.3561
H12 2.2637 2.2637 2.7039 2.7039 1.0855 3.1215 3.1215 2.6521 2.6521 3.7792 3.7792 1.8223
H13 2.2008 2.2008 3.4757 3.4757 1.0831 2.5510 2.5510 3.8331 3.8331 4.3561 4.3561 1.8223
Maximum atom distance is 4.3561Å 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 90.728 C1 C2 C5 59.571
C1 C3 C4 89.272 C1 C5 C2 60.858
C2 C1 C3 90.728 C2 C1 C5 59.571
C2 C4 C3 89.272 C3 C1 C5 109.621
C4 C2 C5 109.621
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 129.166 C1 C3 H8 115.835
C1 C3 H10 112.993 C1 C5 H12 120.543
C1 C5 H13 115.159 C2 C1 H6 129.166
C2 C4 H9 115.835 C2 C4 H11 112.993
C2 C5 H12 120.543 C2 C5 H13 115.159
C3 C1 H6 125.559 C3 C4 H9 117.021
C3 C4 H11 111.973 C4 C2 H7 125.559
C4 C3 H8 117.021 C4 C3 H10 111.973
C5 C1 H6 121.793 C5 C2 H7 121.793
H8 C3 H10 108.780 H9 C4 H11 108.780
H12 C5 H13 114.347

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