CCCBDB listing of experimental data page 2

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INChI	INChIKey	SMILES	IUPAC name
InChI=1S/CHBrClF/c2-1(3)4/h1H/t1-/m0/s1	YNKZSBSRKWVMEZ-SFOWXEAESA-N	Br[C@H](F)Cl	Bromochlorofluoromethane
InChI=1S/CHBrClF/c2-1(3)4/h1H	YNKZSBSRKWVMEZ-UHFFFAOYSA-N	BrC(F)Cl	Bromochlorofluoromethane

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	3026		1976Die/Bur:5179					CH stretch
2	A	1311		1976Die/Bur:5179					CH bend
3	A	1205		1976Die/Bur:5179					CH bend
4	A	1078		1976Die/Bur:5179					CF str
5	A	788		1976Die/Bur:5179					CCl stretch
6	A	664		1976Die/Bur:5179					CBr stretch
7	A	427		1976Die/Bur:5179					FCCl bend
8	A	315		1976Die/Bur:5179					FCBr bend
9	A	226		1976Die/Bur:5179					ClCBr bend

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCH	1.088		1	5			1997Bau/Bei:7558
rCF	1.356	0.007	1	4			1997Bau/Bei:7558
rCCl	1.745	0.023	1	3			1997Bau/Bei:7558
rCBr	1.928	0.018	1	2			1997Bau/Bei:7558
aHCF	108.8		4	1	5		1997Bau/Bei:7558	fixed
aHCCl	108.5		3	1	5		1997Bau/Bei:7558	fixed
aHCBr	108.5		2	1	5		1997Bau/Bei:7558	fixed
aFCCl	109.93	0.12	3	1	4		1997Bau/Bei:7558
aFCBr	108.95	0.13	2	1	4		1997Bau/Bei:7558
aClCBr	112.09	0.18	2	1	3		1997Bau/Bei:7558

Atom	x (Å)	y (Å)	z (Å)
C1	-0.5726	0.4481	0.4097
Br2	1.1957	-0.1834	-0.0279
Cl3	-1.8109	-0.6845	-0.0687
F4	-0.7774	1.6418	-0.2001
H5	-0.6318	0.5898	1.4868

	C1	Br2	Cl3	F4	H5
C1		1.9280	1.7450	1.3560	1.0880
Br2	1.9280		3.0484	2.6933	2.4964
Cl3	1.7450	3.0484		2.5489	2.3310
F4	1.3560	2.6933	2.5489		1.9934
H5	1.0880	2.4964	2.3310	1.9934

	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	Cl3	112.090	Br2	C1	F4	108.950
Br2	C1	H5	108.500	Cl3	C1	F4	109.930
Cl3	C1	H5	108.500	F4	C1	H5	108.806

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	C₁	True				1.500	1997Bau/Bei:7558	± 0.3	C₁	3	5

squib	reference	DOI
1976Die/Bur:5179	M Diem, DF Burow "Vibrational spectra and normal corrdinate analysis of bromochlorofluoromethane" J. Chem. Phys. 64(12) 5179, 1976	10.1063/1.432192
1997Bau/Bei:7558	A Bauder, A Beil, D Luckhaus, F Muller, M Quack "Combined high resolution infrared and microwave study of bromochlorofluoromethane" J. Chem. Phys. 106(18) 7558, 1997	10.1063/1.473759
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

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

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Experimental data for CHFClBr (fluorochlorobromomethane)