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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/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.1804 1.4499 0.0000   1.4005 0.0000 -0.4164
C2 -0.9297 -1.2997 0.0000   -1.4349 0.0000 -0.7033
C3 0.2914 0.6351 1.2341   0.6744 1.2341 0.1830
C4 0.2914 0.6351 -1.2341   0.6744 -1.2341 0.1830
C5 0.2914 -0.8180 0.7595   -0.7590 0.7595 0.4219
C6 0.2914 -0.8180 -0.7595   -0.7590 -0.7595 0.4219
H7 -1.1185 -2.3795 0.0000   -2.5311 0.0000 -0.7120
H8 -1.8415 -0.6882 0.0000   -0.9816 0.0000 -1.7033
H9 -1.2828 1.5386 0.0000   1.3068 0.0000 -1.5183
H10 0.2227 2.4782 0.0000   2.4810 0.0000 -0.1879
H11 -0.3552 0.8036 2.1158   0.7342 2.1158 -0.4825
H12 -0.3552 0.8036 -2.1158   0.7342 -2.1158 -0.4825
H13 1.3226 0.9232 -1.5177   1.1281 -1.5177 1.1528
H14 1.3226 0.9232 1.5177   1.1281 1.5177 1.1528
H15 0.8762 -1.5544 1.3234   -1.3892 1.3234 1.1199
H16 0.8762 -1.5544 -1.3234   -1.3892 -1.3234 1.1199
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 2.8499 1.5523 1.5523 2.4379 2.4379 3.9427 2.7075 1.1059 1.1044 2.2192 2.2192 2.1999 2.1999 3.4488 3.4488
C2 2.8499 2.5996 2.5996 1.5166 1.5166 1.0962 1.0979 2.8602 3.9497 3.0382 3.0382 3.5096 3.5096 2.2534 2.2534
C3 1.5523 2.5996 2.4682 1.5287 2.4670 3.5495 2.7970 2.1948 2.2191 1.1063 3.4159 2.9527 1.1075 2.2681 3.4172
C4 1.5523 2.5996 2.4682 2.4670 1.5287 3.5495 2.7970 2.1948 2.2191 3.4159 1.1063 1.1075 2.9527 3.4172 2.2681
C5 2.4379 1.5166 1.5287 2.4670 1.5191 2.2367 2.2678 2.9341 3.3833 2.2107 3.3638 3.0464 2.1610 1.0965 2.2854
C6 2.4379 1.5166 2.4670 1.5287 1.5191 2.2367 2.2678 2.9341 3.3833 3.3638 2.2107 2.1610 3.0464 2.2854 1.0965
H7 3.9427 1.0962 3.5495 3.5495 2.2367 2.2367 1.8394 3.9216 5.0394 3.8976 3.8976 4.3783 4.3783 2.5321 2.5321
H8 2.7075 1.0979 2.7970 2.7970 2.2678 2.2678 1.8394 2.2958 3.7797 2.9851 2.9851 3.8615 3.8615 3.1445 3.1445
H9 1.1059 2.8602 2.1948 2.1948 2.9341 2.9341 3.9216 2.2958 1.7745 2.4243 2.4243 3.0773 3.0773 3.9975 3.9975
H10 1.1044 3.9497 2.2191 2.2191 3.3833 3.3833 5.0394 3.7797 1.7745 2.7595 2.7595 2.4354 2.4354 4.2942 4.2942
H11 2.2192 3.0382 1.1063 3.4159 2.2107 3.3638 3.8976 2.9851 2.4243 2.7595 4.2316 4.0039 1.7852 2.7757 4.3480
H12 2.2192 3.0382 3.4159 1.1063 3.3638 2.2107 3.8976 2.9851 2.4243 2.7595 4.2316 1.7852 4.0039 4.3480 2.7757
H13 2.1999 3.5096 2.9527 1.1075 3.0464 2.1610 4.3783 3.8615 3.0773 2.4354 4.0039 1.7852 3.0353 3.7960 2.5249
H14 2.1999 3.5096 1.1075 2.9527 2.1610 3.0464 4.3783 3.8615 3.0773 2.4354 1.7852 4.0039 3.0353 2.5249 3.7960
H15 3.4488 2.2534 2.2681 3.4172 1.0965 2.2854 2.5321 3.1445 3.9975 4.2942 2.7757 4.3480 3.7960 2.5249 2.6468
H16 3.4488 2.2534 3.4172 2.2681 2.2854 1.0965 2.5321 3.1445 3.9975 4.2942 4.3480 2.7757 2.5249 3.7960 2.6468
Maximum atom distance is 5.0394Å 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 104.605 C1 C4 C6 104.605
C2 C5 C3 117.219 C2 C5 C6 59.945
C2 C6 C4 117.219 C2 C6 C5 59.945
C3 C1 C4 105.318 C3 C5 C6 108.086
C4 C6 C5 108.086 C5 C2 C6 60.109
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H11 112.090 C1 C3 H14 110.491
C1 C4 H12 112.090 C1 C4 H13 110.491
C2 C5 H15 118.276 C2 C6 H16 118.276
C3 C1 H9 110.188 C3 C1 H10 112.194
C3 C5 H15 118.605 C4 C1 H9 110.188
C4 C1 H10 112.194 C4 C6 H16 118.605
C5 C2 H7 116.843 C5 C2 H8 119.458
C5 C3 H11 113.089 C5 C3 H14 109.068
C5 C6 H16 120.948 C6 C2 H7 116.843
C6 C2 H8 119.458 C6 C4 H12 113.089
C6 C4 H13 109.068 C6 C5 H15 120.948
H7 C2 H8 113.931 H9 C1 H10 106.804
H11 C3 H14 107.488 H12 C4 H13 107.488

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