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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

QCISD/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.1826 1.4438 0.0000   0.0296 -0.1802 1.4438
C2 -0.9230 -1.2959 0.0000   0.1494 -0.9108 -1.2959
C3 0.2901 0.6328 1.2287   1.1655 0.4852 0.6328
C4 0.2901 0.6328 -1.2287   -1.2594 0.0874 0.6328
C5 0.2901 -0.8138 0.7550   0.6981 0.4085 -0.8138
C6 0.2901 -0.8138 -0.7550   -0.7920 0.1641 -0.8138
H7 -1.1118 -2.3683 0.0000   0.1800 -1.0971 -2.3683
H8 -1.8308 -0.6926 0.0000   0.2963 -1.8066 -0.6926
H9 -1.2771 1.5272 0.0000   0.2067 -1.2603 1.5272
H10 0.2131 2.4671 0.0000   -0.0345 0.2103 2.4671
H11 -0.3497 0.7990 2.1065   2.1353 -0.0042 0.7990
H12 -0.3497 0.7990 -2.1065   -2.0221 -0.6861 0.7990
H13 1.3142 0.9205 -1.5086   -1.7015 1.0526 0.9205
H14 1.3142 0.9205 1.5086   1.2760 1.5410 0.9205
H15 0.8738 -1.5440 1.3147   1.1559 1.0751 -1.5440
H16 0.8738 -1.5440 -1.3147   -1.4388 0.6495 -1.5440
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 2.8380 1.5462 1.5462 2.4270 2.4270 3.9237 2.6983 1.0977 1.0971 2.2093 2.2093 2.1886 2.1886 3.4309 3.4309
C2 2.8380 2.5887 2.5887 1.5080 1.5080 1.0889 1.0900 2.8452 3.9307 3.0256 3.0256 3.4919 3.4919 2.2401 2.2401
C3 1.5462 2.5887 2.4574 1.5223 2.4552 3.5330 2.7865 2.1831 2.2091 1.0989 3.4001 2.9367 1.0999 2.2553 3.3982
C4 1.5462 2.5887 2.4574 2.4552 1.5223 3.5330 2.7865 2.1831 2.2091 3.4001 1.0989 1.0999 2.9367 3.3982 2.2553
C5 2.4270 1.5080 1.5223 2.4552 1.5099 2.2252 2.2545 2.9167 3.3675 2.1994 3.3464 3.0299 2.1505 1.0895 2.2709
C6 2.4270 1.5080 2.4552 1.5223 1.5099 2.2252 2.2545 2.9167 3.3675 3.3464 2.1994 2.1505 3.0299 2.2709 1.0895
H7 3.9237 1.0889 3.5330 3.5330 2.2252 2.2252 1.8234 3.8990 5.0136 3.8794 3.8794 4.3563 4.3563 2.5200 2.5200
H8 2.6983 1.0900 2.7865 2.7865 2.2545 2.2545 1.8234 2.2878 3.7630 2.9758 2.9758 3.8430 3.8430 3.1253 3.1253
H9 1.0977 2.8452 2.1831 2.1831 2.9167 2.9167 3.8990 2.2878 1.7618 2.4141 2.4141 3.0592 3.0592 3.9733 3.9733
H10 1.0971 3.9307 2.2091 2.2091 3.3675 3.3675 5.0136 3.7630 1.7618 2.7453 2.7453 2.4249 2.4249 4.2724 4.2724
H11 2.2093 3.0256 1.0989 3.4001 2.1994 3.3464 3.8794 2.9758 2.4141 2.7453 4.2130 3.9815 1.7722 2.7592 4.3233
H12 2.2093 3.0256 3.4001 1.0989 3.3464 2.1994 3.8794 2.9758 2.4141 2.7453 4.2130 1.7722 3.9815 4.3233 2.7592
H13 2.1886 3.4919 2.9367 1.0999 3.0299 2.1505 4.3563 3.8430 3.0592 2.4249 3.9815 1.7722 3.0173 3.7734 2.5110
H14 2.1886 3.4919 1.0999 2.9367 2.1505 3.0299 4.3563 3.8430 3.0592 2.4249 1.7722 3.9815 3.0173 2.5110 3.7734
H15 3.4309 2.2401 2.2553 3.3982 1.0895 2.2709 2.5200 3.1253 3.9733 4.2724 2.7592 4.3233 3.7734 2.5110 2.6293
H16 3.4309 2.2401 3.3982 2.2553 2.2709 1.0895 2.5200 3.1253 3.9733 4.2724 4.3233 2.7592 2.5110 3.7734 2.6293
Maximum atom distance is 5.0136Å 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 104.545 C1 C4 C6 104.545
C2 C5 C3 117.361 C2 C5 C6 59.957
C2 C6 C4 117.361 C2 C6 C5 59.957
C3 C1 C4 105.243 C3 C5 C6 108.131
C4 C6 C5 108.131 C5 C2 C6 60.086
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H11 112.176 C1 C3 H14 110.471
C1 C4 H12 112.176 C1 C4 H13 110.471
C2 C5 H15 118.289 C2 C6 H16 118.289
C3 C1 H9 110.164 C3 C1 H10 112.267
C3 C5 H15 118.491 C4 C1 H9 110.164
C4 C1 H10 112.267 C4 C6 H16 118.491
C5 C2 H7 117.020 C5 C2 H8 119.541
C5 C3 H11 113.095 C5 C3 H14 109.131
C5 C6 H16 120.912 C6 C2 H7 117.020
C6 C2 H8 119.541 C6 C4 H12 113.095
C6 C4 H13 109.131 C6 C5 H15 120.912
H7 C2 H8 113.624 H9 C1 H10 106.780
H11 C3 H14 107.414 H12 C4 H13 107.414

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