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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/CEP-31G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.1667 1.4673 0.0000   1.4153 0.0000 -0.4215
C2 -0.9379 -1.3186 0.0000   -1.4627 0.0000 -0.6920
C3 0.2899 0.6383 1.2418   0.6793 1.2418 0.1734
C4 0.2899 0.6383 -1.2418   0.6793 -1.2418 0.1734
C5 0.2899 -0.8217 0.7630   -0.7581 0.7630 0.4296
C6 0.2899 -0.8217 -0.7630   -0.7581 -0.7630 0.4296
H7 -1.1202 -2.3827 0.0000   -2.5423 0.0000 -0.6848
H8 -1.8455 -0.7345 0.0000   -1.0469 0.0000 -1.6880
H9 -1.2498 1.5836 0.0000   1.3398 0.0000 -1.5083
H10 0.2523 2.4721 0.0000   2.4780 0.0000 -0.1853
H11 -0.3544 0.8048 2.1053   0.7302 2.1053 -0.4901
H12 -0.3544 0.8048 -2.1053   0.7302 -2.1053 -0.4901
H13 1.3031 0.9183 -1.5363   1.1327 -1.5363 1.1217
H14 1.3031 0.9183 1.5363   1.1327 1.5363 1.1217
H15 0.8677 -1.5381 1.3239   -1.3620 1.3239 1.1241
H16 0.8677 -1.5381 -1.3239   -1.3620 -1.3239 1.1241
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 2.8906 1.5613 1.5613 2.4556 2.4556 3.9663 2.7688 1.0893 1.0887 2.2150 2.2150 2.1959 2.1959 3.4431 3.4431
C2 2.8906 2.6228 2.6228 1.5286 1.5286 1.0796 1.0794 2.9190 3.9731 3.0466 3.0466 3.5194 3.5194 2.2497 2.2497
C3 1.5613 2.6228 2.4836 1.5366 2.4801 3.5577 2.8261 2.1923 2.2149 1.0902 3.4126 2.9703 1.0916 2.2533 3.4137
C4 1.5613 2.6228 2.4836 2.4801 1.5366 3.5577 2.8261 2.1923 2.2149 3.4126 1.0902 1.0916 2.9703 3.4137 2.2533
C5 2.4556 1.5286 1.5366 2.4801 1.5259 2.2377 2.2693 2.9561 3.3812 2.2052 3.3597 3.0563 2.1569 1.0778 2.2808
C6 2.4556 1.5286 2.4801 1.5366 1.5259 2.2377 2.2693 2.9561 3.3812 3.3597 2.2052 2.1569 3.0563 2.2808 1.0778
H7 3.9663 1.0796 3.5577 3.5577 2.2377 2.2377 1.8008 3.9685 5.0450 3.8960 3.8960 4.3737 4.3737 2.5334 2.5334
H8 2.7688 1.0794 2.8261 2.8261 2.2693 2.2693 1.8008 2.3934 3.8318 3.0042 3.0042 3.8737 3.8737 3.1241 3.1241
H9 1.0893 2.9190 2.1923 2.1923 2.9561 2.9561 3.9685 2.3934 1.7451 2.4167 2.4167 3.0529 3.0529 3.9977 3.9977
H10 1.0887 3.9731 2.2149 2.2149 3.3812 3.3812 5.0450 3.8318 1.7451 2.7532 2.7532 2.4246 2.4246 4.2676 4.2676
H11 2.2150 3.0466 1.0902 3.4126 2.2052 3.3597 3.8960 3.0042 2.4167 2.7532 4.2106 4.0027 1.7561 2.7556 4.3292
H12 2.2150 3.0466 3.4126 1.0902 3.3597 2.2052 3.8960 3.0042 2.4167 2.7532 4.2106 1.7561 4.0027 4.3292 2.7556
H13 2.1959 3.5194 2.9703 1.0916 3.0563 2.1569 4.3737 3.8737 3.0529 2.4246 4.0027 1.7561 3.0726 3.7953 2.5037
H14 2.1959 3.5194 1.0916 2.9703 2.1569 3.0563 4.3737 3.8737 3.0529 2.4246 1.7561 4.0027 3.0726 2.5037 3.7953
H15 3.4431 2.2497 2.2533 3.4137 1.0778 2.2808 2.5334 3.1241 3.9977 4.2676 2.7556 4.3292 3.7953 2.5037 2.6478
H16 3.4431 2.2497 3.4137 2.2533 2.2808 1.0778 2.5334 3.1241 3.9977 4.2676 4.3292 2.7556 2.5037 3.7953 2.6478
Maximum atom distance is 5.0450Å 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 104.871 C1 C4 C6 104.871
C2 C5 C3 117.672 C2 C5 C6 60.057
C2 C6 C4 117.672 C2 C6 C5 60.057
C3 C1 C4 105.379 C3 C5 C6 108.156
C4 C6 C5 108.156 C5 C2 C6 59.887
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H11 112.091 C1 C3 H14 110.479
C1 C4 H12 112.091 C1 C4 H13 110.479
C2 C5 H15 118.318 C2 C6 H16 118.318
C3 C1 H9 110.334 C3 C1 H10 112.177
C3 C5 H15 117.993 C4 C1 H9 110.334
C4 C1 H10 112.177 C4 C6 H16 117.993
C5 C2 H7 117.131 C5 C2 H8 119.969
C5 C3 H11 113.074 C5 C3 H14 109.133
C5 C6 H16 121.361 C6 C2 H7 117.131
C6 C2 H8 119.969 C6 C4 H12 113.074
C6 C4 H13 109.133 C6 C5 H15 121.361
H7 C2 H8 113.043 H9 C1 H10 106.501
H11 C3 H14 107.197 H12 C4 H13 107.197

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