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

Listing of experimental geometry data for C8H8 (cyclooctatetraene)

Rotational Constants (cm-1)
See section I.F.4 to change rotational constant units
A B C
  0.09041  
Rotational Constants from 2008Kum/Lob:9134
Calculated rotational constants for C8H8 (cyclooctatetraene).

Point Group D2d

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 1.079 1 9 2008Kum/Lob:9134 re
rCC 1.337 1 2 2008Kum/Lob:9134 re
rCC 1.470 1 5 2008Kum/Lob:9134 re
rCC 2.511 1 6 1976Hellwege(II/7) not bonded
rCH 2.091 1 10 1976Hellwege(II/7) not bonded
aCCC 126.55 1 2 6 1976Hellwege(II/7) ae
aHCC 117.698 1 2 10 2008Kum/Lob:9134 ae
aHCC 115.613 1 5 13 2008Kum/Lob:9134 ae
picture of cyclooctatetraene

Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
C-C 4
C=C 4
H-C 8

Atom x (Å) y (Å) z (Å)
C1 -0.2627 -1.6663 0.3833
C2 1.0331 -1.3409 0.3827
C3 -1.0297 1.3407 0.3845
C4 0.2630 1.6666 0.3835
C5 -1.3424 -1.0272 -0.3796
C6 1.6770 -0.2635 -0.3837
C7 -1.6841 0.2615 -0.3911
C8 1.3455 1.0312 -0.3823
H9 -0.5690 -2.5492 0.9659
H10 1.7214 -1.9720 0.9656
H11 -1.7184 1.9710 0.9702
H12 0.5706 2.5481 0.9698
H13 -1.9688 -1.7275 -0.9575
H14 2.5603 -0.5678 -0.9650
H15 -2.5689 0.5611 -0.9710
H16 1.9751 1.7236 -0.9613

Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 H9 H10 H11 H12 H13 H14 H15 H16
C11.33603.10323.37401.46832.51372.51723.23241.10132.09033.96144.33582.17073.31573.48044.2787
C21.33603.38323.10452.51441.47073.24812.51192.08971.10084.34563.96023.31012.17874.29233.4764
C33.10323.38321.33312.50773.23881.48142.51503.96004.34511.10212.08833.47804.28392.19423.3146
C43.37403.10451.33313.22742.51262.52301.47034.33643.96292.08881.10254.27773.47683.32812.1778
C51.46832.51442.50773.22743.11451.33333.38552.17373.47703.30944.27351.10313.97302.09204.3487
C62.51371.47073.23882.51263.11453.40191.33643.47722.17754.28423.31073.97051.10034.36492.0907
C72.51723.24811.48142.52301.33333.40193.12593.31444.29272.18563.48772.08764.36261.09943.9816
C83.23242.51192.51501.47033.38551.33643.12594.27813.31323.47852.17484.35032.09093.98621.1005
H91.10132.08973.96004.33642.17373.47723.31444.27812.36214.66415.22322.51684.17704.17435.3333
H102.09031.10084.34513.96293.47702.17754.29273.31322.36215.23254.66434.16842.53035.34544.1755
H113.96144.34561.10212.08883.30944.28422.18563.47854.66415.23252.36064.17825.33832.54554.1754
H124.33583.96022.08831.10254.27353.31073.48772.17485.22324.66432.36065.33324.17264.19182.5261
H132.17073.31013.47804.27771.10313.97052.08764.35032.51684.16844.17825.33324.67522.36595.2407
H143.31572.17874.28393.47683.97301.10034.36262.09094.17702.53035.33834.17264.67525.25192.3649
H153.48044.29232.19423.32812.09204.36491.09943.98624.17435.34542.54554.19182.36595.25194.6904
H164.27873.47643.31462.17784.34872.09073.98161.10055.33334.17554.17542.52615.24072.36494.6904

Calculated geometries for C8H8 (cyclooctatetraene).


References
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squib reference DOI
1976Hellwege(II/7) Hellwege, KH and AM Hellwege (ed.). Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 7: Structure Data of Free Polyatomic Molecules. Springer-Verlag. Berlin. 1976.  
2008Kum/Lob:9134 DS Kummli, S Lobsiger, H-M Frey, S Leutwyler, JF Stanton, "Accurate Determination of the Structure of Cyclooctatetraene by Femtosecond Rotational Coherence Spectroscopy and ab Initio Calculations" J. Phys. Chem. A 2008, 112, 9134-9143 10.1021/jp803523y

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