CCCBDB listing of experimental data page 2

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Property	Value	units	Reference
Hfg(298.15K)	-648.94	kJ mol^-1	webbook
Hfg(0K)		kJ mol^-1	webbook
Entropy (298.15K)	297.82	J K^-1 mol^-1	webbook
Heat Capacity (298.15K)	69.29	J K^-1 mol^-1	webbook

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	1089		Shim	468.6	8.4	2008Cha/Tas:1171		CF₃ s-stretch
2	A₁	760		Shim	33.7	1.2	2008Cha/Tas:1171		CF₃ s-bend
3	A₁	349		Shim					CBr stretch
4	E	1210		Shim	474.0	5.4	2008Cha/Tas:1171		CF₃ a-str
5	E	547		Shim	2.3	0.0	2008Cha/Tas:1171		CF₃ d-deform
6	E	306		Shim					CBr bend

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCF	1.327	0.002	1	3			1980Cox/Dux:339
rCBr	1.923	0.003	1	2			1980Cox/Dux:339
aFCF	108.81	0.25	3	1	4		1980Cox/Dux:339
aFCBr	110.12		2	1	3		1980Cox/Dux:339	by symmetry

Atom	x (Å)	y (Å)	z (Å)
C1	0.0000	0.0000	-0.8088
Br2	0.0000	0.0000	1.1146
F3	0.0000	1.2455	-1.2651
F4	1.0787	-0.6228	-1.2651
F5	-1.0787	-0.6228	-1.2651

	C1	Br2	F3	F4	F5
C1		1.9234	1.3265	1.3265	1.3265
Br2	1.9234		2.6860	2.6860	2.6860
F3	1.3265	2.6860		2.1574	2.1574
F4	1.3265	2.6860	2.1574		2.1574
F5	1.3265	2.6860	2.1574	2.1574

	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
Br2	C1	F3	110.120	Br2	C1	F4	110.120
Br2	C1	F5	110.120	F3	C1	F4	108.815
F3	C1	F5	108.815	F4	C1	F5	108.815

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_3v	True			0.639	0.639	1980Cox/Dux:339	79Br	C_3v	1	1

squib	reference	DOI
1980Cox/Dux:339	AP Cox, G Duxbury, JA Hardy, Y Kawashima "Microwave spectra of CF3Br and CF3I. Structures and Dipole Moments" J.C.S Faraday II, 1980, 76, 339-350	10.1039/f29807600339
1998Gus/Rui:163	M Gussoni, R Rui, G Zerbi "Electronic and relaxation contribution to linear molecular polarizability. An analysis of the experimental values" J. Mol. Struct. 447 (1998) 163-215	10.1016/S0022-2860(97)00292-5
2008Cha/Tas:1171	AP Charmet, N Tasinato, P Stoppa, A Baldacci, S Giorgianni "Jet-cooled diode laser spectrum and FTIR integrated band intensities of CF3Br: rovibrational analysis of 2nu5 and nu2 + nu3 bands near 9 mu m and cross-section measurements in the 450-2500 cm-1 region" Molecular Physics 106 May 2008 1171-1179	10.1080/00268970802026709
Shim	Shimanouchi, T. , Tables of Molecular Vibrational Frequencies, Consolidated Volu	10.6028/NBS.NSRDS.39
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

Bond Type	Count
C-Br	1
C-F	3

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Experimental data for CF3Br (Bromotrifluoromethane)

Experimental data for CF₃Br (Bromotrifluoromethane)