CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference	Comment
Hfg(298.15K)	-20.70	7.00	kJ mol^-1	webbook
Hfg(0K)		7.00	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	A'	3003		webbook					CH₂ s-stretch
2	A'	1482		webbook					CH₂ sciss
3	A'	1231		webbook					CH₂ wag
4	A'	744		webbook					CCl stretch
5	A'	614		webbook					CBr stretch
6	A'	229		webbook					CBrCl sciss
7	A"	3066		webbook					CH₂ a-str
8	A"	1128		webbook					CH₂ twist
9	A"	852		webbook					CH₂ rock

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCCl	1.755	0.008	1	3			1987Kuchitsu(II/15)
rCBr	1.928	0.007	1	2			1987Kuchitsu(II/15)
rHC	1.115		1	4			1987Kuchitsu(II/15)	assumed
aHCH	109.5		4	1	5		1987Kuchitsu(II/15)	assumed
aClCBr	113.3	0.6	2	1	3		1987Kuchitsu(II/15)
aHCBr	109.3	2.5	2	1	4		1987Kuchitsu(II/15)

Atom	x (Å)	y (Å)	z (Å)
C1	0.0000	1.0160	0.0000
Br2	-0.8381	-0.7203	0.0000
Cl3	1.7644	0.9400	0.0000
H4	-0.3303	1.5682	0.9106
H5	-0.3303	1.5682	-0.9106

	C1	Br2	Cl3	H4	H5
C1		1.9280	1.7660	1.1150	1.1150
Br2	1.9280		3.0870	2.5149	2.5149
Cl3	1.7660	3.0870		2.3689	2.3689
H4	1.1150	2.5149	2.3689		1.8211
H5	1.1150	2.5149	2.3689	1.8211

	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	113.300	Br2	C1	H4	108.499
Br2	C1	H5	108.499	Cl3	C1	H4	108.499
Cl3	C1	H5	108.499	H4	C1	H5	109.500

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
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
H-C	2
C-Cl	1
C-Br	1

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Experimental data for CH2BrCl (Methane, bromochloro-)

Experimental data for CH₂BrCl (Methane, bromochloro-)