CCCBDB listing of experimental data page 2

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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	A'	1100		1996McN/Rob:161-171					CF₂ s-str
2	A'	872							CCl stretch
3	A'	645							CBr stretch
4	A'	433							CF₂ sciss
5	A'	337							CF₂Br def
6	A'	215							ClCBr sciss
7	A"	1152							CF₂ a-str
8	A"	408							CF₂ rock
9	A"	307							CF₂ twist

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCBr	1.932	0.004	1	2			1996McN/Rob:161-171	r0
rCCl	1.736	0.002	1	3			1996McN/Rob:161-171
rCF	1.340	0.002	1	4			1996McN/Rob:161-171
aClCBr	112.31	0.16	2	1	3		1996McN/Rob:161-171
aFCBr	108.58	0.2	2	1	4		1996McN/Rob:161-171
aFCF	106.8		4	1	5		1996McN/Rob:161-171

Atom	x (Å)	y (Å)	z (Å)
C1	0.0152	0.6713	0.0000
Br2	0.5469	-1.1861	0.0000
Cl3	-1.7102	0.8629	0.0000
F4	0.5469	1.2676	1.0758
F5	0.5469	1.2676	-1.0758

	C1	Br2	Cl3	F4	F5
C1		1.9320	1.7360	1.3400	1.3400
Br2	1.9320		3.0484	2.6792	2.6792
Cl3	1.7360	3.0484		2.5329	2.5329
F4	1.3400	2.6792	2.5329		2.1516
F5	1.3400	2.6792	2.5329	2.1516

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	112.310	Br2	C1	F4	108.580
Br2	C1	F5	108.580	Cl3	C1	F4	110.198
Cl3	C1	F5	110.198	F4	C1	F5	106.800

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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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	¹A^'	C_s	True							C_s	2	3

squib	reference	DOI
1996McN/Rob:161-171	D McNaughton, EG Robertson, F Shanks "Vibrational and vibration-rotational spectroscopy of CBrCIF2 (Halon-1211)" Chemical Physics 206 (1996) 161-171	10.1016/0301-0104(95)00440-8
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

Bond Type	Count
C-Br	1
C-Cl	1
C-F	2

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Experimental data for CBrClF2 (Methane, bromochlorodifluoro-)

Experimental data for CBrClF₂ (Methane, bromochlorodifluoro-)