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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

B2PLYP/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.1818 1.4451 0.0000   1.3951 0.0000 -0.4185
C2 -0.9214 -1.2989 0.0000   -1.4336 0.0000 -0.6937
C3 0.2894 0.6332 1.2282   0.6724 1.2282 0.1806
C4 0.2894 0.6332 -1.2282   0.6724 -1.2282 0.1806
C5 0.2894 -0.8134 0.7553   -0.7542 0.7553 0.4201
C6 0.2894 -0.8134 -0.7553   -0.7542 -0.7553 0.4201
H7 -1.1058 -2.3687 0.0000   -2.5191 0.0000 -0.6984
H8 -1.8286 -0.7004 0.0000   -0.9935 0.0000 -1.6874
H9 -1.2725 1.5298 0.0000   1.2980 0.0000 -1.5082
H10 0.2130 2.4647 0.0000   2.4660 0.0000 -0.1980
H11 -0.3481 0.8009 2.1031   0.7322 2.1031 -0.4759
H12 -0.3481 0.8009 -2.1031   0.7322 -2.1031 -0.4759
H13 1.3102 0.9189 -1.5080   1.1232 -1.5080 1.1400
H14 1.3102 0.9189 1.5080   1.1232 1.5080 1.1400
H15 0.8715 -1.5401 1.3142   -1.3746 1.3142 1.1145
H16 0.8715 -1.5401 -1.3142   -1.3746 -1.3142 1.1145
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 2.8420 1.5459 1.5459 2.4276 2.4276 3.9241 2.7047 1.0940 1.0934 2.2058 2.2058 2.1856 2.1856 3.4276 3.4276
C2 2.8420 2.5899 2.5899 1.5074 1.5074 1.0855 1.0868 2.8504 3.9309 3.0267 3.0267 3.4890 3.4890 2.2361 2.2361
C3 1.5459 2.5899 2.4564 1.5219 2.4549 3.5308 2.7880 2.1799 2.2065 1.0955 3.3959 2.9343 1.0963 2.2516 3.3950
C4 1.5459 2.5899 2.4564 2.4549 1.5219 3.5308 2.7880 2.1799 2.2065 3.3959 1.0955 1.0963 2.9343 3.3950 2.2516
C5 2.4276 1.5074 1.5219 2.4549 1.5105 2.2217 2.2514 2.9155 3.3648 2.1975 3.3440 3.0274 2.1470 1.0860 2.2693
C6 2.4276 1.5074 2.4549 1.5219 1.5105 2.2217 2.2514 2.9155 3.3648 3.3440 2.1975 2.1470 3.0274 2.2693 1.0860
H7 3.9241 1.0855 3.5308 3.5308 2.2217 2.2217 1.8181 3.9020 5.0101 3.8786 3.8786 4.3496 4.3496 2.5147 2.5147
H8 2.7047 1.0868 2.7880 2.7880 2.2514 2.2514 1.8181 2.2985 3.7665 2.9781 2.9781 3.8403 3.8403 3.1182 3.1182
H9 1.0940 2.8504 2.1799 2.1799 2.9155 2.9155 3.9020 2.2985 1.7552 2.4101 2.4101 3.0524 3.0524 3.9684 3.9684
H10 1.0934 3.9309 2.2065 2.2065 3.3648 3.3648 5.0101 3.7665 1.7552 2.7397 2.7397 2.4222 2.4222 4.2661 4.2661
H11 2.2058 3.0267 1.0955 3.3959 2.1975 3.3440 3.8786 2.9781 2.4101 2.7397 4.2062 3.9754 1.7658 2.7551 4.3181
H12 2.2058 3.0267 3.3959 1.0955 3.3440 2.1975 3.8786 2.9781 2.4101 2.7397 4.2062 1.7658 3.9754 4.3181 2.7551
H13 2.1856 3.4890 2.9343 1.0963 3.0274 2.1470 4.3496 3.8403 3.0524 2.4222 3.9754 1.7658 3.0159 3.7688 2.5054
H14 2.1856 3.4890 1.0963 2.9343 2.1470 3.0274 4.3496 3.8403 3.0524 2.4222 1.7658 3.9754 3.0159 2.5054 3.7688
H15 3.4276 2.2361 2.2516 3.3950 1.0860 2.2693 2.5147 3.1182 3.9684 4.2661 2.7551 4.3181 3.7688 2.5054 2.6285
H16 3.4276 2.2361 3.3950 2.2516 2.2693 1.0860 2.5147 3.1182 3.9684 4.2661 4.3181 2.7551 2.5054 3.7688 2.6285
Maximum atom distance is 5.0101Å 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 104.614 C1 C4 C6 104.614
C2 C5 C3 117.508 C2 C5 C6 59.932
C2 C6 C4 117.508 C2 C6 C5 59.932
C3 C1 C4 105.218 C3 C5 C6 108.105
C4 C6 C5 108.105 C5 C2 C6 60.136
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H11 112.131 C1 C3 H14 110.466
C1 C4 H12 112.131 C1 C4 H13 110.466
C2 C5 H15 118.220 C2 C6 H16 118.220
C3 C1 H9 110.153 C3 C1 H10 112.317
C3 C5 H15 118.431 C4 C1 H9 110.153
C4 C1 H10 112.317 C4 C6 H16 118.431
C5 C2 H7 116.991 C5 C2 H8 119.543
C5 C3 H11 113.186 C5 C3 H14 109.090
C5 C6 H16 120.976 C6 C2 H7 116.991
C6 C2 H8 119.543 C6 C4 H12 113.186
C6 C4 H13 109.090 C6 C5 H15 120.976
H7 C2 H8 113.638 H9 C1 H10 106.729
H11 C3 H14 107.348 H12 C4 H13 107.348

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