CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	105.29	25.00	kJ mol^-1	Gurvich
Hfg(0K)	105.00	25.00	kJ mol^-1	Gurvich
Entropy (298.15K)	234.87		J K^-1 mol^-1	Gurvich
Integrated Heat Capacity (0 to 298.15K)	9.98		kJ mol^-1	Gurvich
Heat Capacity (298.15K)	34.60		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	A'	2643		VEEL5
2	A'	1403		VEEL5
3	A'	1189		VEEL5

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCH	1.138		1	2			1998Kuc
rCF	1.305		2	3			1998Kuc
aHCF	104.1		1	2	3		1998Kuc

Atom	x (Å)	y (Å)
H1	-1.0347	0.9940
C2	0.0690	0.7167
F3	0.0690	-0.5883

	H1	C2	F3
H1		1.1380	1.9292
C2	1.1380		1.3050
F3	1.9292	1.3050

	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	¹A^'	C_s	True							C_s	2	3
2	1	³A^"	C_s	True							C_s	2	3

squib	reference	DOI
1966Herzberg	Herzberg, G., Electronic spectra and electronic structure of polyatomic molecules,Van Nostrand,New York, 1966
1998Kuc	K Kuchitsu(ed) "Structure of Free Polyatomic Molecules - Basic Data" Springer, Berlin, 1998	10.1007/978-3-642-45748-7
Gurvich	Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989
VEEL5	M.E. Jacox, Vibrational and Electronic Energy Levels of Polyatomic Transient Molecules, J. Phys. Chem.Ref. Data, Monograph 3 (1994) (updated data in NIST Chemistry Webbook - http://webbook.nist.gov/chemistry/
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

Bond Type	Count
H-C	1
C-F	1

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Experimental data for HCF (Fluoromethylene)