CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-110.80	0.10	kJ mol^-1	1956Sco/McC:5457
Hfg(0K)		0.10	kJ mol^-1	1956Sco/McC:5457
Entropy (298.15K)	302.63		J K^-1 mol^-1	1956Sco/McC:5457
Integrated Heat Capacity (0 to 298.15K)	16.18		kJ mol^-1	1956Sco/McC:5457
Heat Capacity (298.15K)	94.43		J K^-1 mol^-1	1956Sco/McC:5457

Mode Number	Symmetry	Frequency			Intensity			Comment	Description
Mode Number	Symmetry	Fundamental(cm^-1)	Harmonic(cm^-1)	Reference	(km mol^-1)	unc.	Reference	Comment	Description
1	A₁	3101		1956Sco/McC:5457
2	A₁	3067
3	A₁	3044
4	A₁	1596
5	A₁	1499
6	A₁	1220
7	A₁	1157
8	A₁	1022
9	A₁	1008
10	A₁	808
11	A₁	519
12	A₂	970
13	A₂	826
14	A₂	405
15	B₁	997
16	B₁	894
17	B₁	754
18	B₁	685
19	B₁	500
20	B₁	242
21	B₂	3091
22	B₂	3058
23	B₂	1603
24	B₂	1460
25	B₂	1323
26	B₂	1236
27	B₂	1157
28	B₂	1066
29	B₂	614
30	B₂	405

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCC	1.383	0.005	2	3			1976Hellwege(II/7)
rCC	1.395	0.005	3	5			1976Hellwege(II/7)
rCC	1.397	0.005	5	7			1976Hellwege(II/7)
rCF	1.354	0.010	1	2			1976Hellwege(II/7)
rCH	1.081	0.005	3	8			1976Hellwege(II/7)
rCH	1.083	0.005	5	10			1976Hellwege(II/7)
rCH	1.080	0.005	7	12			1976Hellwege(II/7)
aCCC	123.4	0.5	3	2	4		1976Hellwege(II/7)
aCCC	117.9	0.5	2	3	5		1976Hellwege(II/7)
aCCC	120.5	0.5	3	5	7		1976Hellwege(II/7)
aCCC	119.8	0.5	5	7	6		1976Hellwege(II/7)
aHCC	120	0.5	2	3	8		1976Hellwege(II/7)
aHCC	119.9	0.5	7	5	10		1976Hellwege(II/7)

Atom	y (Å)	z (Å)
F1	0.0000	-2.2030
C2	0.0000	-0.8490
C3	-1.2170	-0.1930
C4	1.2170	-0.1930
C5	-1.2080	1.2020
C6	1.2080	1.2020
C7	0.0000	1.9030
H8	-2.1370	-0.7610
H9	2.1370	-0.7610
H10	-2.1470	1.7430
H11	2.1470	1.7430
H12	0.0000	2.9830

	F1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
F1		1.3540	2.3497	2.3497	3.6129	3.6129	4.1060	2.5780	2.5780	4.4923	4.4923	5.1860
C2	1.3540		1.3825	1.3825	2.3803	2.3803	2.7520	2.1388	2.1388	3.3657	3.3657	3.8320
C3	2.3497	1.3825		2.4340	1.3950	2.7976	2.4237	1.0812	3.4018	2.1478	3.8813	3.4012
C4	2.3497	1.3825	2.4340		2.7976	1.3950	2.4237	3.4018	1.0812	3.8813	2.1478	3.4012
C5	3.6129	2.3803	1.3950	2.7976		2.4160	1.3967	2.1717	3.8785	1.0837	3.3983	2.1520
C6	3.6129	2.3803	2.7976	1.3950	2.4160		1.3967	3.8785	2.1717	3.3983	1.0837	2.1520
C7	4.1060	2.7520	2.4237	2.4237	1.3967	1.3967		3.4152	3.4152	2.1530	2.1530	1.0800
H8	2.5780	2.1388	1.0812	3.4018	2.1717	3.8785	3.4152		4.2740	2.5040	4.9621	4.3110
H9	2.5780	2.1388	3.4018	1.0812	3.8785	2.1717	3.4152	4.2740		4.9621	2.5040	4.3110
H10	4.4923	3.3657	2.1478	3.8813	1.0837	3.3983	2.1530	2.5040	4.9621		4.2940	2.4794
H11	4.4923	3.3657	3.8813	2.1478	3.3983	1.0837	2.1530	4.9621	2.5040	4.2940		2.4794
H12	5.1860	3.8320	3.4012	3.4012	2.1520	2.1520	1.0800	4.3110	4.3110	2.4794	2.4794

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F1	C2	C3	118.326	F1	C2	C4	118.326
C2	C3	C5	117.956	C2	C3	H8	119.983
C2	C4	C6	117.956	C2	C4	H9	119.983
C3	C2	C4	123.348	C3	C5	C7	120.496
C3	C5	H10	119.579	C4	C6	C7	120.496
C4	C6	H11	119.579	C5	C3	H8	122.060
C5	C7	C6	119.747	C5	C7	H12	120.127
C6	C4	H9	122.060	C6	C7	H12	120.127
C7	C5	H10	119.925	C7	C6	H11	119.925

State	Config	State description	Conf description	Exp. min.	Dipole (Debye)				Reference	comment	Point Group	Components
State	Config	State description	Conf description	Exp. min.	x	y	z	total	Reference	comment	Point Group	dipole	quadrupole
1	1	¹A₁	C_2v	True			1.600	1.600	1984Gra/Gub		C_2v	1	2

squib	reference	DOI
1956Sco/McC:5457	DW Scott, JP McCullough, WD Good, JF Messerly, RE Pennington, TC Kincheloe, IA Hossenlopp, DR Douslin, G Waddington "Fluorobenzene: Thermodynamic Properties in the SOlid, Liquid and Vapor States; A revised vibrational Assignment" J. Amer. Chem. Soc. 78(21), 5457, 1956	10.1021/ja01602a001
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.
1984Gra/Gub	CG Gray, KE Gubbins "Theory of molecular fluids. Volume 1:Fundamentals" Clarendon Press, Oxford 1984
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

Bond Type	Count
C-F	1
H-C	5
C:C	6

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Experimental data for C6H5F (Fluorobenzene)

Experimental data for C₆H₅F (Fluorobenzene)