CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-486.00	10.00	kJ mol^-1	Gurvich
Hfg(0K)	-481.83	10.00	kJ mol^-1	Gurvich
Entropy (298.15K)	300.90		J K^-1 mol^-1	Gurvich
Integrated Heat Capacity (0 to 298.15K)	14.88		kJ mol^-1	Gurvich
Heat Capacity (298.15K)	72.48		J K^-1 mol^-1	Gurvich

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	1101		Shim	298.0	14.9	1995Mar/deO:11357		CF₂ s-str
2	A₁	667		Shim	12.3	0.6	1995Mar/deO:11357		CCl₂ s-str
3	A₁	458		Shim	0.2	0.0	1995Mar/deO:11357		CF₂ sciss
4	A₁	262		Shim	2.6	0.1	1995Mar/deO:11357		CCl₂ scissors
5	A₂	322		Shim					CF₂ twist
6	B₁	902		Shim	307.0	15.4	1995Mar/deO:11357	B1 B2 switched from intensity ref	CCl₂ a-str
7	B₁	437		Shim	0.1	0.0	1995Mar/deO:11357	B1 B2 switched from intensity ref	CF₂ wag
8	B₂	1159		Shim	199.0	10.0	1995Mar/deO:11357	B1 B2 switched from intensity ref	CF₂ a-str
9	B₂	446		Shim	0.1	0.0	1995Mar/deO:11357	B1 B2 switched from intensity ref	CF₂ rock

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCCl	1.744	0.004	1	4			1977tak/mat:636
rCF	1.345	0.003	1	2			1977tak/mat:636
aClCCl	112.55	0.52	4	1	5		1977tak/mat:636
aFCF	106.233	0.38	2	1	3		1977tak/mat:636
aFCCl	109.46	0.5	2	1	4		1977tak/mat:636	by symmetry

Atom	x (Å)	y (Å)	z (Å)
C1	0.0000	0.0000	0.3171
F2	0.0000	1.0758	1.1243
F3	0.0000	-1.0758	1.1243
Cl4	1.4505	0.0000	-0.6512
Cl5	-1.4505	0.0000	-0.6512

	C1	F2	F3	Cl4	Cl5
C1		1.3450	1.3450	1.7440	1.7440
F2	1.3450		2.1516	2.5326	2.5326
F3	1.3450	2.1516		2.5326	2.5326
Cl4	1.7440	2.5326	2.5326		2.9010
Cl5	1.7440	2.5326	2.5326	2.9010

	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
F2	C1	F3	106.233	F2	C1	Cl4	109.465
F2	C1	Cl5	109.465	F3	C1	Cl4	109.465
F3	C1	Cl5	109.465	Cl4	C1	Cl5	112.550

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_2v	True				0.510	NSRDS-NBS10	DT	C_2v	1	2

squib	reference	DOI
1977tak/mat:636	H Takeom C Matsumura "MICROWAVE-SPECTRUM OF DICHLORODIFLUOROMETHANE" Bull. Chem. Soc. Japan 50(3) 636-640, 1977	10.1246/bcsj.50.636
1995Mar/deO:11357	HP Martins F, JBL de Oliveira, PH Guadagnini, RE Bruns "Infrared Intensities and Polar Tensors of the fluorochloromethanes" J. Phys. Chem. 1995, 99, 11357-11364	10.1021/j100029a010
1997Oln/Can:59	TN Olney, NM Cann, G Cooper, CE Brion, Absolute scale determination for photoabsorption spectra and the calculation of molecular properties using dipole sum-rules, Chem. Phys. 223 (1997) 59-98	10.1016/S0301-0104(97)00145-6
2000Bas/Dyu:26	O.I. Baskakov, S.F. Dyubko, A.A. katrich, V.V. Ilyushin, E.A. Alekseev,"Millimeter-Wave Spectrum of CF2Cl2, taking into account the hyperfine structure, J. Mol. Spec. 199, 26-33, (2000)	10.1006/jmsp.1999.7981
Gurvich	Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989
NSRDS-NBS10	R. D. Nelson Jr., D. R. Lide, A. A. Maryott "Selected Values of electric dipole moments for molecules in the gas phase" NSRDS-NBS10, 1967	10.6028/NBS.NSRDS.10
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-Cl	2
C-F	2

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Experimental data for CF2Cl2 (difluorodichloromethane)

Experimental data for CF₂Cl₂ (difluorodichloromethane)