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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

wB97X-D/3-21G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.1814 1.4503 0.0000   1.3988 0.0000 -0.4239
C2 -0.9333 -1.2924 0.0000   -1.4316 0.0000 -0.7014
C3 0.2925 0.6323 1.2321   0.6726 1.2321 0.1814
C4 0.2925 0.6323 -1.2321   0.6726 -1.2321 0.1814
C5 0.2925 -0.8193 0.7619   -0.7580 0.7619 0.4267
C6 0.2925 -0.8193 -0.7619   -0.7580 -0.7619 0.4267
H7 -1.1287 -2.3586 0.0000   -2.5154 0.0000 -0.7138
H8 -1.8265 -0.6784 0.0000   -0.9774 0.0000 -1.6855
H9 -1.2733 1.5233 0.0000   1.2861 0.0000 -1.5125
H10 0.2156 2.4690 0.0000   2.4699 0.0000 -0.2048
H11 -0.3468 0.7977 2.1053   0.7276 2.1053 -0.4766
H12 -0.3468 0.7977 -2.1053   0.7276 -2.1053 -0.4766
H13 1.3171 0.9189 -1.4968   1.1283 -1.4968 1.1428
H14 1.3171 0.9189 1.4968   1.1283 1.4968 1.1428
H15 0.8704 -1.5459 1.3181   -1.3765 1.3181 1.1192
H16 0.8704 -1.5459 -1.3181   -1.3765 -1.3181 1.1192
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 2.8439 1.5530 1.5530 2.4405 2.4405 3.9249 2.6903 1.0944 1.0933 2.2103 2.2103 2.1836 2.1836 3.4381 3.4381
C2 2.8439 2.5933 2.5933 1.5188 1.5188 1.0839 1.0839 2.8362 3.9330 3.0240 3.0240 3.4920 3.4920 2.2483 2.2483
C3 1.5530 2.5933 2.4643 1.5258 2.4664 3.5331 2.7796 2.1826 2.2131 1.0947 3.4021 2.9290 1.0964 2.2552 3.4032
C4 1.5530 2.5933 2.4643 2.4664 1.5258 3.5331 2.7796 2.1826 2.2131 3.4021 1.0947 1.0964 2.9290 3.4032 2.2552
C5 2.4405 1.5188 1.5258 2.4664 1.5238 2.2293 2.2562 2.9189 3.3763 2.1973 3.3532 3.0286 2.1473 1.0823 2.2778
C6 2.4405 1.5188 2.4664 1.5258 1.5238 2.2293 2.2562 2.9189 3.3763 3.3532 2.1973 2.1473 3.0286 2.2778 1.0823
H7 3.9249 1.0839 3.5331 3.5331 2.2293 2.2293 1.8193 3.8845 5.0113 3.8737 3.8737 4.3548 4.3548 2.5287 2.5287
H8 2.6903 1.0839 2.7796 2.7796 2.2562 2.2562 1.8193 2.2701 3.7518 2.9666 2.9666 3.8306 3.8306 3.1246 3.1246
H9 1.0944 2.8362 2.1826 2.1826 2.9189 2.9189 3.8845 2.2701 1.7639 2.4119 2.4119 3.0522 3.0522 3.9690 3.9690
H10 1.0933 3.9330 2.2131 2.2131 3.3763 3.3763 5.0113 3.7518 1.7639 2.7462 2.7462 2.4200 2.4200 4.2762 4.2762
H11 2.2103 3.0240 1.0947 3.4021 2.1973 3.3532 3.8737 2.9666 2.4119 2.7462 4.2105 3.9696 1.7758 2.7557 4.3236
H12 2.2103 3.0240 3.4021 1.0947 3.3532 2.1973 3.8737 2.9666 2.4119 2.7462 4.2105 1.7758 3.9696 4.3236 2.7557
H13 2.1836 3.4920 2.9290 1.0964 3.0286 2.1473 4.3548 3.8306 3.0522 2.4200 3.9696 1.7758 2.9935 3.7680 2.5113
H14 2.1836 3.4920 1.0964 2.9290 2.1473 3.0286 4.3548 3.8306 3.0522 2.4200 1.7758 3.9696 2.9935 2.5113 3.7680
H15 3.4381 2.2483 2.2552 3.4032 1.0823 2.2778 2.5287 3.1246 3.9690 4.2762 2.7557 4.3236 3.7680 2.5113 2.6361
H16 3.4381 2.2483 3.4032 2.2552 2.2778 1.0823 2.5287 3.1246 3.9690 4.2762 4.3236 2.7557 2.5113 3.7680 2.6361
Maximum atom distance is 5.0113Å 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 104.868 C1 C4 C6 104.868
C2 C5 C3 116.806 C2 C5 C6 59.892
C2 C6 C4 116.806 C2 C6 C5 59.892
C3 C1 C4 105.004 C3 C5 C6 107.950
C4 C6 C5 107.950 C5 C2 C6 60.217
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H11 112.024 C1 C3 H14 109.813
C1 C4 H12 112.024 C1 C4 H13 109.813
C2 C5 H15 118.657 C2 C6 H16 118.657
C3 C1 H9 109.851 C3 C1 H10 112.335
C3 C5 H15 118.708 C4 C1 H9 109.851
C4 C1 H10 112.335 C4 C6 H16 118.708
C5 C2 H7 116.870 C5 C2 H8 119.248
C5 C3 H11 112.930 C5 C3 H14 108.849
C5 C6 H16 120.923 C6 C2 H7 116.870
C6 C2 H8 119.248 C6 C4 H12 112.930
C6 C4 H13 108.849 C6 C5 H15 120.923
H7 C2 H8 114.115 H9 C1 H10 107.465
H11 C3 H14 108.283 H12 C4 H13 108.283

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