CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-184.10	8.40	kJ mol^-1	1997Pou/Pau:5327
Hfg(0K)	-184.60	8.40	kJ mol^-1	1997Pou/Pau:5327
Entropy (298.15K)	240.84		J K^-1 mol^-1	Gurvich
Integrated Heat Capacity (0 to 298.15K)	10.35		kJ mol^-1	Gurvich
Heat Capacity (298.15K)	38.94		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	1225		webbook					CF₂ s-str
2	A₁	667		webbook					CF₂ sciss
3	B₂	1114		webbook					CF₂ a-str

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCF	1.297		1	2			1997Pou/Pau:5327
aFCF	104.858		2	1	3		1997Pou/Pau:5327

Atom	y (Å)	z (Å)
C1	0.0000	0.5932
F2	1.0282	-0.1977
F3	-1.0282	-0.1977

	C1	F2	F3
C1		1.2972	1.2972
F2	1.2972		2.0563
F3	1.2972	2.0563

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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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				0.469	NISTtriatomic	+-0.026 MW μ₀	C_2v	1	2
2	1	³B₁	C_2v	True							C_2v	1	2

squib	reference	DOI
1966Herzberg	Herzberg, G., Electronic spectra and electronic structure of polyatomic molecules,Van Nostrand,New York, 1966
1997Pou/Pau:5327	JC Poutsma, JA Paulino, RR Squires "Absolute Heats of Formation of CHCl, CHF, CClF. A Gas-Phase Experimental and G2 Theroretical Study" J. Phys. Chem. A 1997, 101, 5327-5336	10.1021/jp970778f
1999Sch/Dav:8213	RL Schwartz, GE Davico, TM Ramond, WC Lineberger "Singlet-Triplet Splittings in CX2 (X= F, Cl, Br, I) Dihalocarbenes via negative Ion Photoelectron Spectroscopy" J. Phys. Chem. A 1999, 103, 8213-8221	10.1021/jp992214c
Gurvich	Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989
NISTtriatomic	NIST Triatomic Spectral Database (http://www.physics.nist.gov/PhysRefData/MolSpec/Triatomic/index.html)	10.18434/T4DW2S
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

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Experimental data for CF2 (Difluoromethylene)

Experimental data for CF₂ (Difluoromethylene)