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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

mPW1PW91/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.1816 1.4397 0.0000   0.0302 -0.1791 1.4397
C2 -0.9193 -1.2936 0.0000   0.1529 -0.9065 -1.2936
C3 0.2888 0.6313 1.2242   1.1591 0.4884 0.6313
C4 0.2888 0.6313 -1.2242   -1.2552 0.0813 0.6313
C5 0.2888 -0.8111 0.7531   0.6946 0.4100 -0.8111
C6 0.2888 -0.8111 -0.7531   -0.7907 0.1596 -0.8111
H7 -1.1040 -2.3626 0.0000   0.1836 -1.0886 -2.3626
H8 -1.8246 -0.6930 0.0000   0.3034 -1.7992 -0.6930
H9 -1.2721 1.5229 0.0000   0.2115 -1.2544 1.5229
H10 0.2107 2.4594 0.0000   -0.0350 0.2078 2.4594
H11 -0.3472 0.7992 2.0991   2.1277 0.0066 0.7992
H12 -0.3472 0.7992 -2.0991   -2.0122 -0.6914 0.7992
H13 1.3094 0.9162 -1.5026   -1.6994 1.0414 0.9162
H14 1.3094 0.9162 1.5026   1.2639 1.5410 0.9162
H15 0.8698 -1.5381 1.3118   1.1489 1.0758 -1.5381
H16 0.8698 -1.5381 -1.3118   -1.4381 0.6396 -1.5381
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 2.8310 1.5406 1.5406 2.4196 2.4196 3.9126 2.6922 1.0936 1.0926 2.2009 2.2009 2.1806 2.1806 3.4196 3.4196
C2 2.8310 2.5813 2.5813 1.5032 1.5032 1.0849 1.0864 2.8385 3.9194 3.0188 3.0188 3.4797 3.4797 2.2319 2.2319
C3 1.5406 2.5813 2.4484 1.5174 2.4475 3.5217 2.7783 2.1749 2.2015 1.0947 3.3878 2.9254 1.0956 2.2475 3.3874
C4 1.5406 2.5813 2.4484 2.4475 1.5174 3.5217 2.7783 2.1749 2.2015 3.3878 1.0947 1.0956 2.9254 3.3874 2.2475
C5 2.4196 1.5032 1.5174 2.4475 1.5063 2.2168 2.2468 2.9071 3.3570 2.1930 3.3366 3.0188 2.1417 1.0854 2.2649
C6 2.4196 1.5032 2.4475 1.5174 1.5063 2.2168 2.2468 2.9071 3.3570 3.3366 2.1930 2.1417 3.0188 2.2649 1.0854
H7 3.9126 1.0849 3.5217 3.5217 2.2168 2.2168 1.8185 3.8892 4.9980 3.8699 3.8699 4.3397 4.3397 2.5093 2.5093
H8 2.6922 1.0864 2.7783 2.7783 2.2468 2.2468 1.8185 2.2838 3.7523 2.9691 2.9691 3.8301 3.8301 3.1137 3.1137
H9 1.0936 2.8385 2.1749 2.1749 2.9071 2.9071 3.8892 2.2838 1.7537 2.4053 2.4053 3.0480 3.0480 3.9596 3.9596
H10 1.0926 3.9194 2.2015 2.2015 3.3570 3.3570 4.9980 3.7523 1.7537 2.7339 2.7339 2.4179 2.4179 4.2585 4.2585
H11 2.2009 3.0188 1.0947 3.3878 2.1930 3.3366 3.8699 2.9691 2.4053 2.7339 4.1983 3.9662 1.7647 2.7502 4.3102
H12 2.2009 3.0188 3.3878 1.0947 3.3366 2.1930 3.8699 2.9691 2.4053 2.7339 4.1983 1.7647 3.9662 4.3102 2.7502
H13 2.1806 3.4797 2.9254 1.0956 3.0188 2.1417 4.3397 3.8301 3.0480 2.4179 3.9662 1.7647 3.0051 3.7600 2.5006
H14 2.1806 3.4797 1.0956 2.9254 2.1417 3.0188 4.3397 3.8301 3.0480 2.4179 1.7647 3.9662 3.0051 2.5006 3.7600
H15 3.4196 2.2319 2.2475 3.3874 1.0854 2.2649 2.5093 3.1137 3.9596 4.2585 2.7502 4.3102 3.7600 2.5006 2.6235
H16 3.4196 2.2319 3.3874 2.2475 2.2649 1.0854 2.5093 3.1137 3.9596 4.2585 4.3102 2.7502 2.5006 3.7600 2.6235
Maximum atom distance is 4.9980Å 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 104.603 C1 C4 C6 104.603
C2 C5 C3 117.427 C2 C5 C6 59.932
C2 C6 C4 117.427 C2 C6 C5 59.932
C3 C1 C4 105.238 C3 C5 C6 108.085
C4 C6 C5 108.085 C5 C2 C6 60.136
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H11 112.162 C1 C3 H14 110.484
C1 C4 H12 112.162 C1 C4 H13 110.484
C2 C5 H15 118.236 C2 C6 H16 118.236
C3 C1 H9 110.147 C3 C1 H10 112.337
C3 C5 H15 118.485 C4 C1 H9 110.147
C4 C1 H10 112.337 C4 C6 H16 118.485
C5 C2 H7 116.940 C5 C2 H8 119.494
C5 C3 H11 113.197 C5 C3 H14 109.030
C5 C6 H16 120.976 C6 C2 H7 116.940
C6 C2 H8 119.494 C6 C4 H12 113.197
C6 C4 H13 109.030 C6 C5 H15 120.976
H7 C2 H8 113.759 H9 C1 H10 106.679
H11 C3 H14 107.357 H12 C4 H13 107.357

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