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Listing of experimental geometry data for C6H5F (Fluorobenzene)

Rotational Constants (cm-1)


See section I.F.4 to change rotational constant units
A B C
0.18892 0.08575 0.05897
Rotational Constants from 1957Bak/Chr:134
Calculated rotational constants for C6H5F (Fluorobenzene).

Point Group C2v

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
rCC 1.383 2 3 1976Hellwege(II/7)
rCC 1.395 3 5 1976Hellwege(II/7)
rCC 1.397 5 7 1976Hellwege(II/7)
rCF 1.354 1 2 1976Hellwege(II/7)
rCH 1.081 3 8 1976Hellwege(II/7)
rCH 1.083 5 10 1976Hellwege(II/7)
rCH 1.080 7 12 1976Hellwege(II/7)
aCCC 123.4 3 2 4 1976Hellwege(II/7)
aCCC 117.9 2 3 5 1976Hellwege(II/7)
aCCC 120.5 3 5 7 1976Hellwege(II/7)
aCCC 119.8 5 7 6 1976Hellwege(II/7)
aHCC 120 2 3 8 1976Hellwege(II/7)
aHCC 119.9 7 5 10 1976Hellwege(II/7)
picture of Fluorobenzene

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
C-F 1
H-C 5
C:C 6
Atom x (Å) y (Å) z (Å)
F1 0.0000 0.0000 -2.2030
C2 0.0000 0.0000 -0.8490
C3 0.0000 -1.2170 -0.1930
C4 0.0000 1.2170 -0.1930
C5 0.0000 -1.2080 1.2020
C6 0.0000 1.2080 1.2020
C7 0.0000 0.0000 1.9030
H8 0.0000 -2.1370 -0.7610
H9 0.0000 2.1370 -0.7610
H10 0.0000 -2.1470 1.7430
H11 0.0000 2.1470 1.7430
H12 0.0000 0.0000 2.9830

Atom - Atom Distances (Å)
  F1 C2 C3 C4 C5 C6 C7 H8 H9 H10 H11 H12
F11.35402.34972.34973.61293.61294.10602.57802.57804.49234.49235.1860
C21.35401.38251.38252.38032.38032.75202.13882.13883.36573.36573.8320
C32.34971.38252.43401.39502.79762.42371.08123.40182.14783.88133.4012
C42.34971.38252.43402.79761.39502.42373.40181.08123.88132.14783.4012
C53.61292.38031.39502.79762.41601.39672.17173.87851.08373.39832.1520
C63.61292.38032.79761.39502.41601.39673.87852.17173.39831.08372.1520
C74.10602.75202.42372.42371.39671.39673.41523.41522.15302.15301.0800
H82.57802.13881.08123.40182.17173.87853.41524.27402.50404.96214.3110
H92.57802.13883.40181.08123.87852.17173.41524.27404.96212.50404.3110
H104.49233.36572.14783.88131.08373.39832.15302.50404.96214.29402.4794
H114.49233.36573.88132.14783.39831.08372.15304.96212.50404.29402.4794
H125.18603.83203.40123.40122.15202.15201.08004.31104.31102.47942.4794

Calculated geometries for C6H5F (Fluorobenzene).
References
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squib reference DOI
1957Bak/Chr:134 B Bak, D Christensen, L Hansen-Nygarrd, E Tannenbaum "Microwave Determination of the Structure of Fluorobenzene" J. Chem. Phys. 26(1), 134, 1957 10.1063/1.1743237
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.  

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