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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

HF/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.1702 1.4487 0.0000   1.3994 0.0000 -0.4116
C2 -0.9201 -1.2993 0.0000   -1.4356 0.0000 -0.6883
C3 0.2856 0.6313 1.2249   0.6703 1.2249 0.1753
C4 0.2856 0.6313 -1.2249   0.6703 -1.2249 0.1753
C5 0.2856 -0.8126 0.7509   -0.7530 0.7509 0.4182
C6 0.2856 -0.8126 -0.7509   -0.7530 -0.7509 0.4182
H7 -1.0966 -2.3608 0.0000   -2.5116 0.0000 -0.6837
H8 -1.8211 -0.7097 0.0000   -1.0060 0.0000 -1.6757
H9 -1.2505 1.5512 0.0000   1.3187 0.0000 -1.4937
H10 0.2385 2.4533 0.0000   2.4584 0.0000 -0.1777
H11 -0.3496 0.7983 2.0903   0.7281 2.0903 -0.4790
H12 -0.3496 0.7983 -2.0903   0.7281 -2.0903 -0.4790
H13 1.2984 0.9089 -1.5081   1.1144 -1.5081 1.1269
H14 1.2984 0.9089 1.5081   1.1144 1.5081 1.1269
H15 0.8600 -1.5340 1.3053   -1.3675 1.3053 1.1059
H16 0.8600 -1.5340 -1.3053   -1.3675 -1.3053 1.1059
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 2.8485 1.5415 1.5415 2.4260 2.4260 3.9205 2.7174 1.0851 1.0845 2.1965 2.1965 2.1732 2.1732 3.4150 3.4150
C2 2.8485 2.5848 2.5848 1.5014 1.5014 1.0760 1.0768 2.8696 3.9274 3.0158 3.0158 3.4745 3.4745 2.2198 2.2198
C3 1.5415 2.5848 2.4497 1.5197 2.4471 3.5161 2.7815 2.1693 2.1960 1.0864 3.3796 2.9278 1.0877 2.2417 3.3794
C4 1.5415 2.5848 2.4497 2.4471 1.5197 3.5161 2.7815 2.1693 2.1960 3.3796 1.0864 1.0877 2.9278 3.3794 2.2417
C5 2.4260 1.5014 1.5197 2.4471 1.5017 2.2070 2.2388 2.9173 3.3515 2.1892 3.3273 3.0154 2.1361 1.0760 2.2535
C6 2.4260 1.5014 2.4471 1.5197 1.5017 2.2070 2.2388 2.9173 3.3515 3.3273 2.1892 2.1361 3.0154 2.2535 1.0760
H7 3.9205 1.0760 3.5161 3.5161 2.2070 2.2070 1.8030 3.9150 4.9958 3.8610 3.8610 4.3245 4.3245 2.4931 2.4931
H8 2.7174 1.0768 2.7815 2.7815 2.2388 2.2388 1.8030 2.3318 3.7745 2.9679 2.9679 3.8244 3.8244 3.0938 3.0938
H9 1.0851 2.8696 2.1693 2.1693 2.9173 2.9173 3.9150 2.3318 1.7409 2.3974 2.3974 3.0305 3.0305 3.9594 3.9594
H10 1.0845 3.9274 2.1960 2.1960 3.3515 3.3515 4.9958 3.7745 1.7409 2.7302 2.7302 2.4048 2.4048 4.2413 4.2413
H11 2.1965 3.0158 1.0864 3.3796 2.1892 3.3273 3.8610 2.9679 2.3974 2.7302 4.1806 3.9594 1.7513 2.7422 4.2934
H12 2.1965 3.0158 3.3796 1.0864 3.3273 2.1892 3.8610 2.9679 2.3974 2.7302 4.1806 1.7513 3.9594 4.2934 2.7422
H13 2.1732 3.4745 2.9278 1.0877 3.0154 2.1361 4.3245 3.8244 3.0305 2.4048 3.9594 1.7513 3.0163 3.7517 2.4903
H14 2.1732 3.4745 1.0877 2.9278 2.1361 3.0154 4.3245 3.8244 3.0305 2.4048 1.7513 3.9594 3.0163 2.4903 3.7517
H15 3.4150 2.2198 2.2417 3.3794 1.0760 2.2535 2.4931 3.0938 3.9594 4.2413 2.7422 4.2934 3.7517 2.4903 2.6105
H16 3.4150 2.2198 3.3794 2.2417 2.2535 1.0760 2.4931 3.0938 3.9594 4.2413 4.2934 2.7422 2.4903 3.7517 2.6105
Maximum atom distance is 4.9958Å 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 104.834 C1 C4 C6 104.834
C2 C5 C3 117.643 C2 C5 C6 59.993
C2 C6 C4 117.643 C2 C6 C5 59.993
C3 C1 C4 105.232 C3 C5 C6 108.174
C4 C6 C5 108.174 C5 C2 C6 60.014
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H11 112.242 C1 C3 H14 110.297
C1 C4 H12 112.242 C1 C4 H13 110.297
C2 C5 H15 117.974 C2 C6 H16 117.974
C3 C1 H9 110.147 C3 C1 H10 112.319
C3 C5 H15 118.444 C4 C1 H9 110.147
C4 C1 H10 112.319 C4 C6 H16 118.444
C5 C2 H7 116.837 C5 C2 H8 119.633
C5 C3 H11 113.239 C5 C3 H14 108.890
C5 C6 H16 121.013 C6 C2 H7 116.837
C6 C2 H8 119.633 C6 C4 H12 113.239
C6 C4 H13 108.890 C6 C5 H15 121.013
H7 C2 H8 113.761 H9 C1 H10 106.722
H11 C3 H14 107.320 H12 C4 H13 107.320

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