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II.A.3. (XII.A.1.)

Listing of experimental geometry data for C6H12 (Cyclohexane)

Rotational Constants (cm-1)
See section I.F.4 to change rotational constant units
A B C
     
Rotational Constants from
Calculated rotational constants for C6H12 (Cyclohexane).

Point Group C2

Internal coordinates (distances (r) in Å) (angles (a) in degrees) (dihedrals (d) in degrees)
Description Value Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4
rCH 1.101 1 7 1998Kuc axial
rCH 1.093 1 13 1998Kuc equatorial
rCC 1.530 1 5 1998Kuc
aHCH 106.65 7 1 13 1998Kuc
aCCC 111.28 1 5 2 1998Kuc
aHCC 108.83 5 1 7 1998Kuc axial
aHCC 110.55 5 1 13 1998Kuc equatorial
dCCCC 55.26 1 5 2 4 1998Kuc
picture of Cyclohexane

Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 12
C-C 6

Atom x (Å) y (Å) z (Å)
C1 0.0000 -1.4588 0.2313
C2 1.2633 0.7294 0.2313
C3 -1.2633 0.7294 0.2313
C4 0.0000 1.4588 -0.2313
C5 1.2633 -0.7294 -0.2313
C6 -1.2633 -0.7294 -0.2313
H7 0.0000 -1.5066 1.3316
H8 1.3048 0.7533 1.3316
H9 -1.3048 0.7533 1.3316
H10 0.0000 1.5066 -1.3316
H11 1.3048 -0.7533 -1.3316
H12 -1.3048 -0.7533 -1.3316
H13 0.0000 -2.4915 -0.1275
H14 2.1577 1.2458 -0.1275
H15 -2.1577 1.2458 -0.1275
H16 0.0000 2.4915 0.1275
H17 2.1577 -1.2458 0.1275
H18 -2.1577 -1.2458 0.1275

Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C12.52672.52672.95401.53041.53041.10132.79402.79403.35202.15472.15471.09333.47843.47843.95172.17072.1707
C22.52672.52671.53041.53042.95402.79401.10132.79402.15472.15473.35203.47841.09333.47842.17072.17073.9517
C32.52672.52671.53042.95401.53042.79402.79401.10132.15473.35202.15473.47843.47841.09332.17073.95172.1707
C42.95401.53041.53042.52672.52673.35202.15472.15471.10132.79402.79403.95172.17072.17071.09333.47843.4784
C51.53041.53042.95402.52672.52672.15472.15473.35202.79401.10132.79402.17072.17073.95173.47841.09333.4784
C61.53042.95401.53042.52672.52672.15473.35202.15472.79402.79401.10132.17073.95172.17073.47843.47841.0933
H71.10132.79402.79403.35202.15472.15472.60952.60954.02143.05983.05981.76043.78953.78954.17552.48472.4847
H82.79401.10132.79402.15472.15473.35202.60952.60953.05983.05984.02143.78951.76043.78952.48472.48474.1755
H92.79402.79401.10132.15473.35202.15472.60952.60953.05984.02143.05983.78953.78951.76042.48474.17552.4847
H103.35202.15472.15471.10132.79402.79404.02143.05983.05982.60952.60954.17552.48472.48471.76043.78953.7895
H112.15472.15473.35202.79401.10132.79403.05983.05984.02142.60952.60952.48472.48474.17553.78951.76043.7895
H122.15473.35202.15472.79402.79401.10133.05984.02143.05982.60952.60952.48474.17552.48473.78953.78951.7604
H131.09333.47843.47843.95172.17072.17071.76043.78953.78954.17552.48472.48474.31544.31544.98952.50452.5045
H143.47841.09333.47842.17072.17073.95173.78951.76043.78952.48472.48474.17554.31544.31542.50452.50454.9895
H153.47843.47841.09332.17073.95172.17073.78953.78951.76042.48474.17552.48474.31544.31542.50454.98952.5045
H163.95172.17072.17071.09333.47843.47844.17552.48472.48471.76043.78953.78954.98952.50452.50454.31544.3154
H172.17072.17073.95173.47841.09333.47842.48472.48474.17553.78951.76043.78952.50452.50454.98954.31544.3154
H182.17073.95172.17073.47843.47841.09332.48474.17552.48473.78953.78951.76042.50454.98952.50454.31544.3154

Calculated geometries for C6H12 (Cyclohexane).


References
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squib reference DOI
1998Kuc K Kuchitsu(ed) "Structure of Free Polyatomic Molecules - Basic Data" Springer, Berlin, 1998  

Got a better number? Please email us at cccbdb@nist.gov


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