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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

B3LYP/3-21G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.1774 1.4555 0.0000   1.4049 0.0000 -0.4195
C2 -0.9351 -1.2948 0.0000   -1.4336 0.0000 -0.7041
C3 0.2922 0.6327 1.2391   0.6728 1.2391 0.1816
C4 0.2922 0.6327 -1.2391   0.6728 -1.2391 0.1816
C5 0.2922 -0.8213 0.7623   -0.7605 0.7623 0.4261
C6 0.2922 -0.8213 -0.7623   -0.7605 -0.7623 0.4261
H7 -1.1304 -2.3623 0.0000   -2.5187 0.0000 -0.7172
H8 -1.8314 -0.6831 0.0000   -0.9813 0.0000 -1.6905
H9 -1.2694 1.5414 0.0000   1.3061 0.0000 -1.5104
H10 0.2315 2.4706 0.0000   2.4743 0.0000 -0.1871
H11 -0.3554 0.7957 2.1083   0.7246 2.1083 -0.4841
H12 -0.3554 0.7957 -2.1083   0.7246 -2.1083 -0.4841
H13 1.3148 0.9182 -1.5178   1.1261 -1.5178 1.1417
H14 1.3148 0.9182 1.5178   1.1261 1.5178 1.1417
H15 0.8719 -1.5471 1.3205   -1.3785 1.3205 1.1196
H16 0.8719 -1.5471 -1.3205   -1.3785 -1.3205 1.1196
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 2.8528 1.5597 1.5597 2.4465 2.4465 3.9349 2.7036 1.0954 1.0944 2.2163 2.2163 2.1952 2.1952 3.4439 3.4439
C2 2.8528 2.5994 2.5994 1.5204 1.5204 1.0852 1.0852 2.8559 3.9420 3.0251 3.0251 3.5019 3.5019 2.2523 2.2523
C3 1.5597 2.5994 2.4781 1.5302 2.4738 3.5396 2.7886 2.1907 2.2174 1.0961 3.4133 2.9543 1.0977 2.2571 3.4117
C4 1.5597 2.5994 2.4781 2.4738 1.5302 3.5396 2.7886 2.1907 2.2174 3.4133 1.0961 1.0977 2.9543 3.4117 2.2571
C5 2.4465 1.5204 1.5302 2.4738 1.5247 2.2314 2.2605 2.9329 3.3796 2.2013 3.3577 3.0448 2.1546 1.0837 2.2806
C6 2.4465 1.5204 2.4738 1.5302 1.5247 2.2314 2.2605 2.9329 3.3796 3.3577 2.2013 2.1546 3.0448 2.2806 1.0837
H7 3.9349 1.0852 3.5396 3.5396 2.2314 2.2314 1.8196 3.9061 5.0211 3.8753 3.8753 4.3640 4.3640 2.5333 2.5333
H8 2.7036 1.0852 2.7886 2.7886 2.2605 2.2605 1.8196 2.2944 3.7685 2.9682 2.9682 3.8427 3.8427 3.1302 3.1302
H9 1.0954 2.8559 2.1907 2.1907 2.9329 2.9329 3.9061 2.2944 1.7652 2.4158 2.4158 3.0611 3.0611 3.9835 3.9835
H10 1.0944 3.9420 2.2174 2.2174 3.3796 3.3796 5.0211 3.7685 1.7652 2.7558 2.7558 2.4264 2.4264 4.2774 4.2774
H11 2.2163 3.0251 1.0961 3.4133 2.2013 3.3577 3.8753 2.9682 2.4158 2.7558 4.2165 3.9941 1.7757 2.7596 4.3303
H12 2.2163 3.0251 3.4133 1.0961 3.3577 2.2013 3.8753 2.9682 2.4158 2.7558 4.2165 1.7757 3.9941 4.3303 2.7596
H13 2.1952 3.5019 2.9543 1.0977 3.0448 2.1546 4.3640 3.8427 3.0611 2.4264 3.9941 1.7757 3.0357 3.7855 2.5125
H14 2.1952 3.5019 1.0977 2.9543 2.1546 3.0448 4.3640 3.8427 3.0611 2.4264 1.7757 3.9941 3.0357 2.5125 3.7855
H15 3.4439 2.2523 2.2571 3.4117 1.0837 2.2806 2.5333 3.1302 3.9835 4.2774 2.7596 4.3303 3.7855 2.5125 2.6410
H16 3.4439 2.2523 3.4117 2.2571 2.2806 1.0837 2.5333 3.1302 3.9835 4.2774 4.3303 2.7596 2.5125 3.7855 2.6410
Maximum atom distance is 5.0211Å 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 104.699 C1 C4 C6 104.699
C2 C5 C3 116.882 C2 C5 C6 59.907
C2 C6 C4 116.882 C2 C6 C5 59.907
C3 C1 C4 105.203 C3 C5 C6 108.153
C4 C6 C5 108.153 C5 C2 C6 60.187
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H11 111.946 C1 C3 H14 110.184
C1 C4 H12 111.946 C1 C4 H13 110.184
C2 C5 H15 118.784 C2 C6 H16 118.784
C3 C1 H9 109.967 C3 C1 H10 112.139
C3 C5 H15 118.420 C4 C1 H9 109.967
C4 C1 H10 112.139 C4 C6 H16 118.420
C5 C2 H7 116.848 C5 C2 H8 119.418
C5 C3 H11 112.851 C5 C3 H14 109.039
C5 C6 H16 121.001 C6 C2 H7 116.848
C6 C2 H8 119.418 C6 C4 H12 112.851
C6 C4 H13 109.039 C6 C5 H15 121.001
H7 C2 H8 113.945 H9 C1 H10 107.438
H11 C3 H14 108.078 H12 C4 H13 108.078

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