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Geometry for C6H10 (Bicyclo[3.1.0]hexane) 1A' CS

1910171554
InChI=1S/C6H10/c1-2-5-4-6(5)3-1/h5-6H,1-4H2 INChIKey=JAPMJSVZDUYFKL-UHFFFAOYSA-N

MP2=FULL/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.2051 1.4157 0.0000   0.0338 -0.2023 1.4157
C2 -0.9153 -1.2719 0.0000   0.1509 -0.9028 -1.2719
C3 0.2947 0.6278 1.2152   1.1500 0.4910 0.6278
C4 0.2947 0.6278 -1.2152   -1.2471 0.0903 0.6278
C5 0.2947 -0.8050 0.7505   0.6917 0.4144 -0.8050
C6 0.2947 -0.8050 -0.7505   -0.7889 0.1669 -0.8050
H7 -1.1082 -2.3303 0.0000   0.1827 -1.0930 -2.3303
H8 -1.8020 -0.6588 0.0000   0.2971 -1.7774 -0.6588
H9 -1.2900 1.4537 0.0000   0.2127 -1.2723 1.4537
H10 0.1511 2.4396 0.0000   -0.0249 0.1490 2.4396
H11 -0.3284 0.7911 2.0901   2.1156 0.0207 0.7911
H12 -0.3284 0.7911 -2.0901   -2.0073 -0.6685 0.7911
H13 1.3112 0.9198 -1.4688   -1.6649 1.0510 0.9198
H14 1.3112 0.9198 1.4688   1.2325 1.5354 0.9198
H15 0.8666 -1.5309 1.3016   1.1409 1.0694 -1.5309
H16 0.8666 -1.5309 -1.3016   -1.4267 0.6402 -1.5309
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 2.7798 1.5321 1.5321 2.3968 2.3968 3.8533 2.6179 1.0855 1.0841 2.1849 2.1849 2.1685 2.1685 3.3949 3.3949
C2 2.7798 2.5592 2.5592 1.4984 1.4984 1.0759 1.0780 2.7512 3.8616 2.9948 2.9948 3.4522 3.4522 2.2219 2.2219
C3 1.5321 2.5592 2.4304 1.5063 2.4325 3.4922 2.7437 2.1610 2.1863 1.0865 3.3675 2.8848 1.0876 2.2348 3.3647
C4 1.5321 2.5592 2.4304 2.4325 1.5063 3.4922 2.7437 2.1610 2.1863 3.3675 1.0865 1.0876 2.8848 3.3647 2.2348
C5 2.3968 1.4984 1.5063 2.4325 1.5011 2.2041 2.2318 2.8595 3.3334 2.1749 3.3174 2.9890 2.1270 1.0759 2.2506
C6 2.3968 1.4984 2.4325 1.5063 1.5011 2.2041 2.2318 2.8595 3.3334 3.3174 2.1749 2.1270 2.9890 2.2506 1.0759
H7 3.8533 1.0759 3.4922 3.4922 2.2041 2.2041 1.8098 3.7884 4.9333 3.8367 3.8367 4.3098 4.3098 2.4967 2.4967
H8 2.6179 1.0780 2.7437 2.7437 2.2318 2.2318 1.8098 2.1737 3.6626 2.9398 2.9398 3.7870 3.7870 3.0946 3.0946
H9 1.0855 2.7512 2.1610 2.1610 2.8595 2.8595 3.7884 2.1737 1.7460 2.3942 2.3942 3.0345 3.0345 3.9055 3.9055
H10 1.0841 3.8616 2.1863 2.1863 3.3334 3.3334 4.9333 3.6626 1.7460 2.7048 2.7048 2.4109 2.4109 4.2392 4.2392
H11 2.1849 2.9948 1.0865 3.3675 2.1749 3.3174 3.8367 2.9398 2.3942 2.7048 4.1802 3.9205 1.7580 2.7279 4.2806
H12 2.1849 2.9948 3.3675 1.0865 3.3174 2.1749 3.8367 2.9398 2.3942 2.7048 4.1802 1.7580 3.9205 4.2806 2.7279
H13 2.1685 3.4522 2.8848 1.0876 2.9890 2.1270 4.3098 3.7870 3.0345 2.4109 3.9205 1.7580 2.9376 3.7254 2.4963
H14 2.1685 3.4522 1.0876 2.8848 2.1270 2.9890 4.3098 3.7870 3.0345 2.4109 1.7580 3.9205 2.9376 2.4963 3.7254
H15 3.3949 2.2219 2.2348 3.3647 1.0759 2.2506 2.4967 3.0946 3.9055 4.2392 2.7279 4.2806 3.7254 2.4963 2.6033
H16 3.3949 2.2219 3.3647 2.2348 2.2506 1.0759 2.4967 3.0946 3.9055 4.2392 4.2806 2.7279 2.4963 3.7254 2.6033
Maximum atom distance is 4.9333Å between atoms H7 and H10.
picture of Bicyclo[3.1.0]hexane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 C5 104.153 C1 C4 C6 104.153
C2 C5 C3 116.799 C2 C5 C6 59.941
C2 C6 C4 116.799 C2 C6 C5 59.941
C3 C1 C4 104.964 C3 C5 C6 107.967
C4 C6 C5 107.967 C5 C2 C6 60.117
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H11 111.982 C1 C3 H14 110.595
C1 C4 H12 111.982 C1 C4 H13 110.595
C2 C5 H15 118.401 C2 C6 H16 118.401
C3 C1 H9 110.125 C3 C1 H10 112.241
C3 C5 H15 118.927 C4 C1 H9 110.125
C4 C1 H10 112.241 C4 C6 H16 118.927
C5 C2 H7 116.826 C5 C2 H8 119.145
C5 C3 H11 113.042 C5 C3 H14 109.109
C5 C6 H16 120.811 C6 C2 H7 116.826
C6 C2 H8 119.145 C6 C4 H12 113.042
C6 C4 H13 109.109 C6 C5 H15 120.811
H7 C2 H8 114.331 H9 C1 H10 107.173
H11 C3 H14 107.931 H12 C4 H13 107.931

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