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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

BLYP/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.1732 1.4707 0.0000   0.0291 -0.1707 1.4707
C2 -0.9400 -1.3111 0.0000   0.1581 -0.9266 -1.3111
C3 0.2920 0.6379 1.2480   1.1811 0.4977 0.6379
C4 0.2920 0.6379 -1.2480   -1.2793 0.0780 0.6379
C5 0.2920 -0.8269 0.7675   0.7075 0.4169 -0.8269
C6 0.2920 -0.8269 -0.7675   -0.8057 0.1588 -0.8269
H7 -1.1303 -2.3863 0.0000   0.1901 -1.1142 -2.3863
H8 -1.8469 -0.7032 0.0000   0.3106 -1.8206 -0.7032
H9 -1.2709 1.5683 0.0000   0.2137 -1.2528 1.5683
H10 0.2450 2.4893 0.0000   -0.0412 0.2415 2.4893
H11 -0.3601 0.8041 2.1220   2.1524 0.0019 0.8041
H12 -0.3601 0.8041 -2.1220   -2.0313 -0.7118 0.8041
H13 1.3204 0.9226 -1.5338   -1.7340 1.0437 0.9226
H14 1.3204 0.9226 1.5338   1.2899 1.5596 0.9226
H15 0.8765 -1.5555 1.3305   1.1642 1.0878 -1.5555
H16 0.8765 -1.5555 -1.3305   -1.4590 0.6403 -1.5555
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 2.8855 1.5708 1.5708 2.4666 2.4666 3.9739 2.7435 1.1021 1.1011 2.2321 2.2321 2.2099 2.2099 3.4684 3.4684
C2 2.8855 2.6218 2.6218 1.5302 1.5302 1.0919 1.0919 2.8984 3.9809 3.0518 3.0518 3.5287 3.5287 2.2649 2.2649
C3 1.5708 2.6218 2.4960 1.5415 2.4915 3.5674 2.8162 2.2059 2.2332 1.1031 3.4366 2.9794 1.1047 2.2715 3.4353
C4 1.5708 2.6218 2.4960 2.4915 1.5415 3.5674 2.8162 2.2059 2.2332 3.4366 1.1031 1.1047 2.9794 3.4353 2.2715
C5 2.4666 1.5302 1.5415 2.4915 1.5350 2.2459 2.2758 2.9612 3.4041 2.2181 3.3815 3.0682 2.1692 1.0907 2.2966
C6 2.4666 1.5302 2.4915 1.5415 1.5350 2.2459 2.2758 2.9612 3.4041 3.3815 2.2181 2.1692 3.0682 2.2966 1.0907
H7 3.9739 1.0919 3.5674 3.5674 2.2459 2.2459 1.8294 3.9571 5.0659 3.9083 3.9083 4.3940 4.3940 2.5471 2.5471
H8 2.7435 1.0919 2.8162 2.8162 2.2758 2.2758 1.8294 2.3433 3.8168 2.9976 2.9976 3.8766 3.8766 3.1486 3.1486
H9 1.1021 2.8984 2.2059 2.2059 2.9612 2.9612 3.9571 2.3433 1.7738 2.4325 2.4325 3.0797 3.0797 4.0175 4.0175
H10 1.1011 3.9809 2.2332 2.2332 3.4041 3.4041 5.0659 3.8168 1.7738 2.7765 2.7765 2.4421 2.4421 4.3046 4.3046
H11 2.2321 3.0518 1.1031 3.4366 2.2181 3.3815 3.9083 2.9976 2.4325 2.7765 4.2441 4.0253 1.7844 2.7791 4.3608
H12 2.2321 3.0518 3.4366 1.1031 3.3815 2.2181 3.9083 2.9976 2.4325 2.7765 4.2441 1.7844 4.0253 4.3608 2.7791
H13 2.2099 3.5287 2.9794 1.1047 3.0682 2.1692 4.3940 3.8766 3.0797 2.4421 4.0253 1.7844 3.0676 3.8134 2.5258
H14 2.2099 3.5287 1.1047 2.9794 2.1692 3.0682 4.3940 3.8766 3.0797 2.4421 1.7844 4.0253 3.0676 2.5258 3.8134
H15 3.4684 2.2649 2.2715 3.4353 1.0907 2.2966 2.5471 3.1486 4.0175 4.3046 2.7791 4.3608 3.8134 2.5258 2.6610
H16 3.4684 2.2649 3.4353 2.2715 2.2966 1.0907 2.5471 3.1486 4.0175 4.3046 4.3608 2.7791 2.5258 3.8134 2.6610
Maximum atom distance is 5.0659Å 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 104.840 C1 C4 C6 104.840
C2 C5 C3 117.197 C2 C5 C6 59.895
C2 C6 C4 117.197 C2 C6 C5 59.895
C3 C1 C4 105.216 C3 C5 C6 108.161
C4 C6 C5 108.161 C5 C2 C6 60.210
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H11 112.001 C1 C3 H14 110.159
C1 C4 H12 112.001 C1 C4 H13 110.159
C2 C5 H15 118.617 C2 C6 H16 118.617
C3 C1 H9 109.996 C3 C1 H10 112.207
C3 C5 H15 118.290 C4 C1 H9 109.996
C4 C1 H10 112.207 C4 C6 H16 118.290
C5 C2 H7 116.868 C5 C2 H8 119.509
C5 C3 H11 112.961 C5 C3 H14 108.995
C5 C6 H16 121.077 C6 C2 H7 116.868
C6 C2 H8 119.509 C6 C4 H12 112.961
C6 C4 H13 108.995 C6 C5 H15 121.077
H7 C2 H8 113.800 H9 C1 H10 107.238
H11 C3 H14 107.849 H12 C4 H13 107.849

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