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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/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.1686 1.4485 0.0000   0.0282 -0.1662 1.4485
C2 -0.9197 -1.3014 0.0000   0.1541 -0.9067 -1.3014
C3 0.2846 0.6308 1.2207   1.1557 0.4851 0.6308
C4 0.2846 0.6308 -1.2207   -1.2511 0.0761 0.6308
C5 0.2846 -0.8114 0.7530   0.6947 0.4067 -0.8114
C6 0.2846 -0.8114 -0.7530   -0.7900 0.1544 -0.8114
H7 -1.0960 -2.3674 0.0000   0.1836 -1.0806 -2.3674
H8 -1.8237 -0.7071 0.0000   0.3055 -1.7979 -0.7071
H9 -1.2536 1.5494 0.0000   0.2100 -1.2359 1.5494
H10 0.2393 2.4580 0.0000   -0.0401 0.2359 2.4580
H11 -0.3500 0.8026 2.0913   2.1204 0.0053 0.8026
H12 -0.3500 0.8026 -2.0913   -2.0031 -0.6954 0.8026
H13 1.3033 0.9092 -1.4990   -1.6962 1.0338 0.9092
H14 1.3033 0.9092 1.4990   1.2595 1.5360 0.9092
H15 0.8630 -1.5359 1.3083   1.1452 1.0700 -1.5359
H16 0.8630 -1.5359 -1.3083   -1.4344 0.6316 -1.5359
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 2.8506 1.5375 1.5375 2.4248 2.4248 3.9269 2.7177 1.0897 1.0889 2.1963 2.1963 2.1689 2.1689 3.4179 3.4179
C2 2.8506 2.5834 2.5834 1.5025 1.5025 1.0805 1.0818 2.8703 3.9340 3.0207 3.0207 3.4749 3.4749 2.2236 2.2236
C3 1.5375 2.5834 2.4413 1.5162 2.4445 3.5193 2.7794 2.1679 2.1979 1.0910 3.3766 2.9175 1.0921 2.2443 3.3800
C4 1.5375 2.5834 2.4413 2.4445 1.5162 3.5193 2.7794 2.1679 2.1979 3.3766 1.0910 1.0921 2.9175 3.3800 2.2443
C5 2.4248 1.5025 1.5162 2.4445 1.5060 2.2123 2.2412 2.9166 3.3554 2.1906 3.3313 3.0116 2.1342 1.0806 2.2601
C6 2.4248 1.5025 2.4445 1.5162 1.5060 2.2123 2.2412 2.9166 3.3554 3.3313 2.1906 2.1342 3.0116 2.2601 1.0806
H7 3.9269 1.0805 3.5193 3.5193 2.2123 2.2123 1.8127 3.9200 5.0068 3.8702 3.8702 4.3289 4.3289 2.4982 2.4982
H8 2.7177 1.0818 2.7794 2.7794 2.2412 2.2412 1.8127 2.3275 3.7781 2.9706 2.9706 3.8259 3.8259 3.1011 3.1011
H9 1.0897 2.8703 2.1679 2.1679 2.9166 2.9166 3.9200 2.3275 1.7477 2.3975 2.3975 3.0323 3.0323 3.9637 3.9637
H10 1.0889 3.9340 2.1979 2.1979 3.3554 3.3554 5.0068 3.7781 1.7477 2.7315 2.7315 2.4037 2.4037 4.2487 4.2487
H11 2.1963 3.0207 1.0910 3.3766 2.1906 3.3313 3.8702 2.9706 2.3975 2.7315 4.1826 3.9541 1.7594 2.7482 4.3008
H12 2.1963 3.0207 3.3766 1.0910 3.3313 2.1906 3.8702 2.9706 2.3975 2.7315 4.1826 1.7594 3.9541 4.3008 2.7482
H13 2.1689 3.4749 2.9175 1.0921 3.0116 2.1342 4.3289 3.8259 3.0323 2.4037 3.9541 1.7594 2.9980 3.7487 2.4917
H14 2.1689 3.4749 1.0921 2.9175 2.1342 3.0116 4.3289 3.8259 3.0323 2.4037 1.7594 3.9541 2.9980 2.4917 3.7487
H15 3.4179 2.2236 2.2443 3.3800 1.0806 2.2601 2.4982 3.1011 3.9637 4.2487 2.7482 4.3008 3.7487 2.4917 2.6165
H16 3.4179 2.2236 3.3800 2.2443 2.2601 1.0806 2.4982 3.1011 3.9637 4.2487 4.3008 2.7482 2.4917 3.7487 2.6165
Maximum atom distance is 5.0068Å 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 105.128 C1 C4 C6 105.128
C2 C5 C3 117.696 C2 C5 C6 59.922
C2 C6 C4 117.696 C2 C6 C5 59.922
C3 C1 C4 105.109 C3 C5 C6 107.965
C4 C6 C5 107.965 C5 C2 C6 60.157
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H11 112.236 C1 C3 H14 109.985
C1 C4 H12 112.236 C1 C4 H13 109.985
C2 C5 H15 117.901 C2 C6 H16 117.901
C3 C1 H9 110.046 C3 C1 H10 112.497
C3 C5 H15 118.635 C4 C1 H9 110.046
C4 C1 H10 112.497 C4 C6 H16 118.635
C5 C2 H7 116.908 C5 C2 H8 119.385
C5 C3 H11 113.321 C5 C3 H14 108.727
C5 C6 H16 120.921 C6 C2 H7 116.908
C6 C2 H8 119.385 C6 C4 H12 113.321
C6 C4 H13 108.727 C6 C5 H15 120.921
H7 C2 H8 113.924 H9 C1 H10 106.683
H11 C3 H14 107.401 H12 C4 H13 107.401

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