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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

CCD/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.1926 1.4364 0.0000   0.0329 -0.1898 1.4364
C2 -0.9214 -1.2882 0.0000   0.1573 -0.9079 -1.2882
C3 0.2927 0.6320 1.2261   1.1581 0.4977 0.6320
C4 0.2927 0.6320 -1.2261   -1.2580 0.0791 0.6320
C5 0.2927 -0.8130 0.7541   0.6930 0.4171 -0.8130
C6 0.2927 -0.8130 -0.7541   -0.7930 0.1597 -0.8130
H7 -1.1113 -2.3543 0.0000   0.1897 -1.0950 -2.3543
H8 -1.8202 -0.6819 0.0000   0.3107 -1.7935 -0.6819
H9 -1.2830 1.5032 0.0000   0.2190 -1.2641 1.5032
H10 0.1872 2.4594 0.0000   -0.0320 0.1845 2.4594
H11 -0.3387 0.7978 2.1029   2.1298 0.0252 0.7978
H12 -0.3387 0.7978 -2.1029   -2.0142 -0.6927 0.7978
H13 1.3131 0.9215 -1.4957   -1.6979 1.0386 0.9215
H14 1.3131 0.9215 1.4957   1.2496 1.5492 0.9215
H15 0.8686 -1.5412 1.3113   1.1438 1.0796 -1.5412
H16 0.8686 -1.5412 -1.3113   -1.4403 0.6320 -1.5412
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 2.8204 1.5446 1.5446 2.4216 2.4216 3.9005 2.6714 1.0924 1.0912 2.2025 2.2025 2.1839 2.1839 3.4223 3.4223
C2 2.8204 2.5816 2.5816 1.5062 1.5062 1.0829 1.0841 2.8148 3.9081 3.0188 3.0188 3.4804 3.4804 2.2333 2.2333
C3 1.5446 2.5816 2.4521 1.5202 2.4513 3.5203 2.7738 2.1783 2.2031 1.0931 3.3923 2.9211 1.0944 2.2498 3.3901
C4 1.5446 2.5816 2.4521 2.4513 1.5202 3.5203 2.7738 2.1783 2.2031 3.3923 1.0931 1.0944 2.9211 3.3901 2.2498
C5 2.4216 1.5062 1.5202 2.4513 1.5081 2.2171 2.2473 2.9011 3.3598 2.1938 3.3400 3.0185 2.1447 1.0827 2.2644
C6 2.4216 1.5062 2.4513 1.5202 1.5081 2.2171 2.2473 2.9011 3.3598 3.3400 2.1938 2.1447 3.0185 2.2644 1.0827
H7 3.9005 1.0829 3.5203 3.5203 2.2171 2.2171 1.8164 3.8613 4.9857 3.8671 3.8671 4.3411 4.3411 2.5101 2.5101
H8 2.6714 1.0841 2.7738 2.7738 2.2473 2.2473 1.8164 2.2502 3.7279 2.9676 2.9676 3.8243 3.8243 3.1124 3.1124
H9 1.0924 2.8148 2.1783 2.1783 2.9011 2.9011 3.8613 2.2502 1.7537 2.4107 2.4107 3.0521 3.0521 3.9519 3.9519
H10 1.0912 3.9081 2.2031 2.2031 3.3598 3.3598 4.9857 3.7279 1.7537 2.7312 2.7312 2.4228 2.4228 4.2648 4.2648
H11 2.2025 3.0188 1.0931 3.3923 2.1938 3.3400 3.8671 2.9676 2.4107 2.7312 4.2057 3.9615 1.7642 2.7487 4.3110
H12 2.2025 3.0188 3.3923 1.0931 3.3400 2.1938 3.8671 2.9676 2.4107 2.7312 4.2057 1.7642 3.9615 4.3110 2.7487
H13 2.1839 3.4804 2.9211 1.0944 3.0185 2.1447 4.3411 3.8243 3.0521 2.4228 3.9615 1.7642 2.9914 3.7605 2.5093
H14 2.1839 3.4804 1.0944 2.9211 2.1447 3.0185 4.3411 3.8243 3.0521 2.4228 1.7642 3.9615 2.9914 2.5093 3.7605
H15 3.4223 2.2333 2.2498 3.3901 1.0827 2.2644 2.5101 3.1124 3.9519 4.2648 2.7487 4.3110 3.7605 2.5093 2.6226
H16 3.4223 2.2333 3.3901 2.2498 2.2644 1.0827 2.5101 3.1124 3.9519 4.2648 4.3110 2.7487 2.5093 3.7605 2.6226
Maximum atom distance is 4.9857Å 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 104.395 C1 C4 C6 104.395
C2 C5 C3 117.086 C2 C5 C6 59.957
C2 C6 C4 117.086 C2 C6 C5 59.957
C3 C1 C4 105.077 C3 C5 C6 108.088
C4 C6 C5 108.088 C5 C2 C6 60.087
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H11 112.098 C1 C3 H14 110.535
C1 C4 H12 112.098 C1 C4 H13 110.535
C2 C5 H15 118.308 C2 C6 H16 118.308
C3 C1 H9 110.210 C3 C1 H10 112.263
C3 C5 H15 118.653 C4 C1 H9 110.210
C4 C1 H10 112.263 C4 C6 H16 118.653
C5 C2 H7 116.870 C5 C2 H8 119.463
C5 C3 H11 113.156 C5 C3 H14 109.141
C5 C6 H16 120.973 C6 C2 H7 116.870
C6 C2 H8 119.463 C6 C4 H12 113.156
C6 C4 H13 109.141 C6 C5 H15 120.973
H7 C2 H8 113.901 H9 C1 H10 106.863
H11 C3 H14 107.508 H12 C4 H13 107.508

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