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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

CCD/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.1803 1.4498 0.0000   0.0299 -0.1778 1.4498
C2 -0.9291 -1.2995 0.0000   0.1541 -0.9162 -1.2995
C3 0.2912 0.6350 1.2337   1.1683 0.4918 0.6350
C4 0.2912 0.6350 -1.2337   -1.2649 0.0825 0.6350
C5 0.2912 -0.8179 0.7591   0.7002 0.4131 -0.8179
C6 0.2912 -0.8179 -0.7591   -0.7969 0.1612 -0.8179
H7 -1.1175 -2.3791 0.0000   0.1854 -1.1020 -2.3791
H8 -1.8408 -0.6884 0.0000   0.3054 -1.8152 -0.6884
H9 -1.2822 1.5388 0.0000   0.2127 -1.2644 1.5388
H10 0.2228 2.4776 0.0000   -0.0370 0.2197 2.4776
H11 -0.3551 0.8034 2.1151   2.1447 0.0007 0.8034
H12 -0.3551 0.8034 -2.1151   -2.0269 -0.7011 0.8034
H13 1.3220 0.9228 -1.5172   -1.7155 1.0519 0.9228
H14 1.3220 0.9228 1.5172   1.2769 1.5554 0.9228
H15 0.8760 -1.5541 1.3226   1.1589 1.0832 -1.5541
H16 0.8760 -1.5541 -1.3226   -1.4496 0.6444 -1.5541
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 2.8494 1.5518 1.5518 2.4374 2.4374 3.9419 2.7072 1.1055 1.1040 2.2186 2.2186 2.1992 2.1992 3.4479 3.4479
C2 2.8494 2.5987 2.5987 1.5157 1.5157 1.0959 1.0975 2.8602 3.9489 3.0373 3.0373 3.5083 3.5083 2.2522 2.2522
C3 1.5518 2.5987 2.4674 1.5284 2.4662 3.5484 2.7962 2.1942 2.2185 1.1059 3.4148 2.9518 1.1071 2.2676 3.4159
C4 1.5518 2.5987 2.4674 2.4662 1.5284 3.5484 2.7962 2.1942 2.2185 3.4148 1.1059 1.1071 2.9518 3.4159 2.2676
C5 2.4374 1.5157 1.5284 2.4662 1.5181 2.2356 2.2667 2.9335 3.3824 2.2102 3.3626 3.0453 2.1604 1.0962 2.2841
C6 2.4374 1.5157 2.4662 1.5284 1.5181 2.2356 2.2667 2.9335 3.3824 3.3626 2.2102 2.1604 3.0453 2.2841 1.0962
H7 3.9419 1.0959 3.5484 3.5484 2.2356 2.2356 1.8389 3.9213 5.0382 3.8965 3.8965 4.3766 4.3766 2.5305 2.5305
H8 2.7072 1.0975 2.7962 2.7962 2.2667 2.2667 1.8389 2.2962 3.7791 2.9843 2.9843 3.8601 3.8601 3.1431 3.1431
H9 1.1055 2.8602 2.1942 2.1942 2.9335 2.9335 3.9213 2.2962 1.7738 2.4236 2.4236 3.0762 3.0762 3.9966 3.9966
H10 1.1040 3.9489 2.2185 2.2185 3.3824 3.3824 5.0382 3.7791 1.7738 2.7588 2.7588 2.4347 2.4347 4.2931 4.2931
H11 2.2186 3.0373 1.1059 3.4148 2.2102 3.3626 3.8965 2.9843 2.4236 2.7588 4.2302 4.0026 1.7845 2.7751 4.3464
H12 2.2186 3.0373 3.4148 1.1059 3.3626 2.2102 3.8965 2.9843 2.4236 2.7588 4.2302 1.7845 4.0026 4.3464 2.7751
H13 2.1992 3.5083 2.9518 1.1071 3.0453 2.1604 4.3766 3.8601 3.0762 2.4347 4.0026 1.7845 3.0345 3.7945 2.5242
H14 2.1992 3.5083 1.1071 2.9518 2.1604 3.0453 4.3766 3.8601 3.0762 2.4347 1.7845 4.0026 3.0345 2.5242 3.7945
H15 3.4479 2.2522 2.2676 3.4159 1.0962 2.2841 2.5305 3.1431 3.9966 4.2931 2.7751 4.3464 3.7945 2.5242 2.6451
H16 3.4479 2.2522 3.4159 2.2676 2.2841 1.0962 2.5305 3.1431 3.9966 4.2931 4.3464 2.7751 2.5242 3.7945 2.6451
Maximum atom distance is 5.0382Å 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 104.609 C1 C4 C6 104.609
C2 C5 C3 117.231 C2 C5 C6 59.947
C2 C6 C4 117.231 C2 C6 C5 59.947
C3 C1 C4 105.310 C3 C5 C6 108.092
C4 C6 C5 108.092 C5 C2 C6 60.107
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H11 112.094 C1 C3 H14 110.486
C1 C4 H12 112.094 C1 C4 H13 110.486
C2 C5 H15 118.263 C2 C6 H16 118.263
C3 C1 H9 110.188 C3 C1 H10 112.202
C3 C5 H15 118.609 C4 C1 H9 110.188
C4 C1 H10 112.202 C4 C6 H16 118.609
C5 C2 H7 116.835 C5 C2 H8 119.460
C5 C3 H11 113.095 C5 C3 H14 109.063
C5 C6 H16 120.936 C6 C2 H7 116.835
C6 C2 H8 119.460 C6 C4 H12 113.095
C6 C4 H13 109.063 C6 C5 H15 120.936
H7 C2 H8 113.939 H9 C1 H10 106.797
H11 C3 H14 107.484 H12 C4 H13 107.484

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