CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-452.20	1.70	kJ mol^-1	Gurvich
Hfg(0K)	-444.55	1.70	kJ mol^-1	Gurvich
Entropy (298.15K)	246.71		J K^-1 mol^-1	Gurvich
Integrated Heat Capacity (0 to 298.15K)	10.69		kJ mol^-1	Gurvich
Heat Capacity (298.15K)	42.88		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	2948		1980Kon/Nak:5409	22.4		1980Kon/Nak:5409		CH₂ s-stretch
2	A₁	1508		1980Kon/Nak:5409	0.0		1980Kon/Nak:5409		CH₂ scissors
3	A₁	1111		1980Kon/Nak:5409				intensity of bands 3, 7 and 9 together 333.8	CF₂ s-str
4	A₁	529		1980Kon/Nak:5409	4.7		1980Kon/Nak:5409		CF₂ sciss
5	A₂	1262		1974sve/kov					CH₂ twist
6	B₁	3014		1980Kon/Nak:5409	43.3		1980Kon/Nak:5409		CH₂ a-str
7	B₁	1178		1980Kon/Nak:5409				intensity of bands 3, 7 and 9 together 333.8	CH₂ rock
8	B₂	1435		1980Kon/Nak:5409	9.9		1980Kon/Nak:5409		CH₂ wag
9	B₂	1090		1980Kon/Nak:5409				intensity of bands 3, 7 and 9 together 333.8	CF₂ a-str

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCF	1.351	0.001	1	4			1978hir:145	re
rCH	1.084	0.003	1	2			1978hir:145	re
aFCF	108.49	0.06	4	1	5		1978hir:145
aHCH	112.8	0.3	2	1	3		1978hir:145
aHCF	108.87		2	1	4		1978hir:145	by symmetry

Atom	x (Å)	y (Å)	z (Å)
C1	0.0000	0.0000	0.5003
H2	-0.9029	0.0000	1.1002
H3	0.9029	0.0000	1.1002
F4	0.0000	1.0962	-0.2890
F5	0.0000	-1.0962	-0.2890

	C1	H2	H3	F4	F5
C1		1.0840	1.0840	1.3508	1.3508
H2	1.0840		1.8058	1.9866	1.9866
H3	1.0840	1.8058		1.9866	1.9866
F4	1.3508	1.9866	1.9866		2.1924
F5	1.3508	1.9866	1.9866	2.1924

	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
H2	C1	H3	112.800	H2	C1	F4	108.866
H2	C1	F5	108.866	H3	C1	F4	108.866
H3	C1	F5	108.866	F4	C1	F5	108.490

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				1.970	NSRDS-NBS10	MW	C_2v	1	2

squib	reference	DOI
1974sve/kov	L.M. Sverdlov, M. A. Kovner, E. P. Krainov, "Vibrational Spectra of Polyatomic Molecules" Wiley, New York 1974
1978hir:145	Hirota, H. Anharmonic Potential Function and Equilibrium Structure of Methylene Fluoride, J. Mol. Spec. 71, 145-159, 1978	10.1016/0022-2852(78)90079-6
1978Hir:409	Hirota, E. "Microwave Spectrum of Methylene Fluoride in Excited Vibrational States." Journal of Molecular Spectroscopy. 69, 409-420 (1978)	10.1016/0022-2852(78)90234-5
1980Kon/Nak:5409	S Kondo, T Nakanaga, S Saeki,"Infrared intensities and Coriolis interactions in methylene fluoride" J. Chem. Phys. 73(11), 5409, 1980	10.1063/1.440086
1984Gra/Gub	CG Gray, KE Gubbins "Theory of molecular fluids. Volume 1:Fundamentals" Clarendon Press, Oxford 1984
1998Gus/Rui:163	M Gussoni, R Rui, G Zerbi "Electronic and relaxation contribution to linear molecular polarizability. An analysis of the experimental values" J. Mol. Struct. 447 (1998) 163-215	10.1016/S0022-2860(97)00292-5
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
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

Bond Type	Count
C-F	2
H-C	2

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Experimental data for CH2F2 (Methane, difluoro-)

Experimental data for CH₂F₂ (Methane, difluoro-)