CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference	Comment
Hfg(298.15K)	-42.00	1.00	kJ mol^-1	webbook
Hfg(0K)		1.00	kJ 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	716		webbook					CCl₃ s-stretch
2	A₁	422		webbook					CBr stretch
3	A₁	247		webbook					CCl₃ s-deform
4	E	775		webbook					CCl₃ d-stretch
5	E	295		webbook					CBr bend
6	E	193		webbook					CCl₃ d-deform

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCCl	1.765	0.002	1	3			1987Kuchitsu(II/15)
rCBr	1.944	0.004	1	2			1987Kuchitsu(II/15)
aClCBr	109.2	0.1	2	1	3		1987Kuchitsu(II/15)
aClCCl	109.7	0.1	3	1	4		1987Kuchitsu(II/15)

Atom	x (Å)	y (Å)	z (Å)
C1	0.0000	0.0000	-0.4178
Br2	0.0000	0.0000	1.5262
Cl3	0.0000	1.6668	-0.9982
Cl4	1.4435	-0.8334	-0.9982
Cl5	-1.4435	-0.8334	-0.9982

	C1	Br2	Cl3	Cl4	Cl5
C1		1.9440	1.7650	1.7650	1.7650
Br2	1.9440		3.0251	3.0251	3.0251
Cl3	1.7650	3.0251		2.8870	2.8870
Cl4	1.7650	3.0251	2.8870		2.8870
Cl5	1.7650	3.0251	2.8870	2.8870

	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	109.200	Br2	C1	Cl4	109.200
Br2	C1	Cl5	109.200	Cl3	C1	Cl4	109.741
Cl3	C1	Cl5	109.741	Cl4	C1	Cl5	109.741

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							C_3v	1	1

squib	reference	DOI
1987Kuchitsu(II/15)	Kuchitsu (ed.), Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 15: Structure Data of Free Polyatomic Molecules. Springer-Verlag, Berlin, 1987.
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

Bond Type	Count
C-Br	1
C-Cl	3

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Experimental data for CBrCl3 (Methane, bromotrichloro-)

Experimental data for CBrCl₃ (Methane, bromotrichloro-)