CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-106.94	10.00	kJ mol^-1	Gurvich
Hfg(0K)	-110.00	10.00	kJ mol^-1	Gurvich
Entropy (298.15K)	200.45		J K^-1 mol^-1	Gurvich
Integrated Heat Capacity (0 to 298.15K)	8.69		kJ mol^-1	Gurvich
Heat Capacity (298.15K)	29.59		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	Σ	1379	1402	VEEL5

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rBF	1.267	0.000	1	2			NISTdiatomic	r0 B(11)

Atom	x (Å)	y (Å)	z (Å)
B1	0.0000	0.0000	0.0000
F2	0.0000	0.0000	1.2669

	B1	F2
B1		1.2669
F2	1.2669

	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	¹Σ	C_∞v	True				0.500	1971Lov/Joh:41	± 0.2	C_∞v	1	1

squib	reference	DOI
1971Lov/Joh:41	FJ Lovas, DR Johnson "Microwave Spectrum of BF" J. Chem. Phys. 55(1), 41, 1971	10.1063/1.1675537
1995Zha/Guo:82	K-Q Zhang, B Guo, V Braun, M Dulick, PF Bernath "Ifrared Emission Spectroscopy of BF and AlF" J. Mol. SPectr.170, 82-93 (1995)	10.1006/jmsp.1995.1058
2007Iri:389	KK Irikura "Experimental Vibrational Zero-Point Energies: Diatomic Molecules" J. Phys. Chem. Ref. Data 36(2), 389, 2007	10.1063/1.2436891
Gurvich	Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989
NISTdiatomic	NIST Diatomic Spectral Database (www.physics.nist.gov/PhysRefData/MolSpec/Diatomic/index.html)	10.18434/T4T59X
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

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Experimental data for BF (Boron monofluoride)