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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

B3LYP/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.1701 1.4527 0.0000   0.0286 -0.1677 1.4527
C2 -0.9220 -1.3039 0.0000   0.1551 -0.9089 -1.3039
C3 0.2861 0.6325 1.2288   1.1632 0.4887 0.6325
C4 0.2861 0.6325 -1.2288   -1.2594 0.0754 0.6325
C5 0.2861 -0.8142 0.7547   0.6958 0.4090 -0.8142
C6 0.2861 -0.8142 -0.7547   -0.7921 0.1551 -0.8142
H7 -1.1016 -2.3719 0.0000   0.1853 -1.0859 -2.3719
H8 -1.8287 -0.7095 0.0000   0.3076 -1.8026 -0.7095
H9 -1.2566 1.5569 0.0000   0.2114 -1.2387 1.5569
H10 0.2407 2.4633 0.0000   -0.0405 0.2372 2.4633
H11 -0.3553 0.8004 2.0978   2.1277 0.0026 0.8004
H12 -0.3553 0.8004 -2.0978   -2.0082 -0.7031 0.8004
H13 1.3038 0.9121 -1.5174   -1.7151 1.0300 0.9121
H14 1.3038 0.9121 1.5174   1.2765 1.5404 0.9121
H15 0.8678 -1.5384 1.3120   1.1474 1.0761 -1.5384
H16 0.8678 -1.5384 -1.3120   -1.4393 0.6347 -1.5384
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 2.8573 1.5462 1.5462 2.4325 2.4325 3.9364 2.7251 1.0914 1.0909 2.2047 2.2047 2.1834 2.1834 3.4271 3.4271
C2 2.8573 2.5921 2.5921 1.5063 1.5063 1.0830 1.0840 2.8803 3.9425 3.0249 3.0249 3.4882 3.4882 2.2315 2.2315
C3 1.5462 2.5921 2.4576 1.5224 2.4551 3.5302 2.7899 2.1782 2.2054 1.0931 3.3920 2.9420 1.0941 2.2490 3.3922
C4 1.5462 2.5921 2.4576 2.4551 1.5224 3.5302 2.7899 2.1782 2.2054 3.3920 1.0931 1.0941 2.9420 3.3922 2.2490
C5 2.4325 1.5063 1.5224 2.4551 1.5094 2.2185 2.2479 2.9278 3.3636 2.1960 3.3400 3.0296 2.1442 1.0832 2.2658
C6 2.4325 1.5063 2.4551 1.5224 1.5094 2.2185 2.2479 2.9278 3.3636 3.3400 2.1960 2.1442 3.0296 2.2658 1.0832
H7 3.9364 1.0830 3.5302 3.5302 2.2185 2.2185 1.8143 3.9318 5.0180 3.8757 3.8757 4.3443 4.3443 2.5089 2.5089
H8 2.7251 1.0840 2.7899 2.7899 2.2479 2.2479 1.8143 2.3375 3.7880 2.9752 2.9752 3.8399 3.8399 3.1111 3.1111
H9 1.0914 2.8803 2.1782 2.1782 2.9278 2.9278 3.9318 2.3375 1.7502 2.4053 2.4053 3.0453 3.0453 3.9768 3.9768
H10 1.0909 3.9425 2.2054 2.2054 3.3636 3.3636 5.0180 3.7880 1.7502 2.7425 2.7425 2.4164 2.4164 4.2577 4.2577
H11 2.2047 3.0249 1.0931 3.3920 2.1960 3.3400 3.8757 2.9752 2.4053 2.7425 4.1956 3.9793 1.7612 2.7538 4.3119
H12 2.2047 3.0249 3.3920 1.0931 3.3400 2.1960 3.8757 2.9752 2.4053 2.7425 4.1956 1.7612 3.9793 4.3119 2.7538
H13 2.1834 3.4882 2.9420 1.0941 3.0296 2.1442 4.3443 3.8399 3.0453 2.4164 3.9793 1.7612 3.0348 3.7684 2.4974
H14 2.1834 3.4882 1.0941 2.9420 2.1442 3.0296 4.3443 3.8399 3.0453 2.4164 1.7612 3.9793 3.0348 2.4974 3.7684
H15 3.4271 2.2315 2.2490 3.3922 1.0832 2.2658 2.5089 3.1111 3.9768 4.2577 2.7538 4.3119 3.7684 2.4974 2.6240
H16 3.4271 2.2315 3.3922 2.2490 2.2658 1.0832 2.5089 3.1111 3.9768 4.2577 4.3119 2.7538 2.4974 3.7684 2.6240
Maximum atom distance is 5.0180Å 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 104.870 C1 C4 C6 104.870
C2 C5 C3 117.704 C2 C5 C6 59.932
C2 C6 C4 117.704 C2 C6 C5 59.932
C3 C1 C4 105.254 C3 C5 C6 108.143
C4 C6 C5 108.143 C5 C2 C6 60.137
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H11 112.158 C1 C3 H14 110.399
C1 C4 H12 112.158 C1 C4 H13 110.399
C2 C5 H15 118.110 C2 C6 H16 118.110
C3 C1 H9 110.143 C3 C1 H10 112.351
C3 C5 H15 118.366 C4 C1 H9 110.143
C4 C1 H10 112.351 C4 C6 H16 118.366
C5 C2 H7 116.972 C5 C2 H8 119.510
C5 C3 H11 113.175 C5 C3 H14 108.963
C5 C6 H16 120.963 C6 C2 H7 116.972
C6 C2 H8 119.510 C6 C4 H12 113.175
C6 C4 H13 108.963 C6 C5 H15 120.963
H7 C2 H8 113.701 H9 C1 H10 106.644
H11 C3 H14 107.267 H12 C4 H13 107.267

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