CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference	Comment
Hfg(298.15K)	-1438.00	7.00	kJ mol^-1	Gurvich	Internal Rotor V=147 cm-1 Ir = 0.394 E-38 g cm2 sigma=2 n=2 See Gurvich
Hfg(0K)	-1435.59	7.00	kJ mol^-1	Gurvich	Internal Rotor V=147 cm-1 Ir = 0.394 E-38 g cm2 sigma=2 n=2 See Gurvich
Entropy (298.15K)	326.20		J K^-1 mol^-1	Gurvich	Internal Rotor V=147 cm-1 Ir = 0.394 E-38 g cm2 sigma=2 n=2 See Gurvich
Integrated Heat Capacity (0 to 298.15K)	17.68		kJ mol^-1	Gurvich	Internal Rotor V=147 cm-1 Ir = 0.394 E-38 g cm2 sigma=2 n=2 See Gurvich
Heat Capacity (298.15K)	80.63		J K^-1 mol^-1	Gurvich	Internal Rotor V=147 cm-1 Ir = 0.394 E-38 g cm2 sigma=2 n=2 See Gurvich
Barrier to Internal Rotation	1.8		kJ mol^-1	1977Dan/Pat:6484

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		1404		Gurvich
2		1375		Gurvich
3		1368		Gurvich
4		1151		Gurvich
5		673		Gurvich
6		657		Gurvich
7		541		Gurvich
8		380		Gurvich
9		326		Gurvich
10		318		Gurvich
11		150		Gurvich
12		20		1979HUB/HER

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rBB	1.720		1	2			1977Dan/Pat:6484
rBF	1.317		1	3			1977Dan/Pat:6484
aBBF	121.4		1	2	5		1977Dan/Pat:6484
aFBF	117.3		3	1	4		1977Dan/Pat:6484

Atom	y (Å)	z (Å)
B1	0.0000	0.8600
B2	0.0000	-0.8600
F3	1.1241	1.5462
F4	-1.1241	1.5462
F5	-1.1241	-1.5462
F6	1.1241	-1.5462

	B1	B2	F3	F4	F5	F6
B1		1.7200	1.3170	1.3170	2.6558	2.6558
B2	1.7200		2.6558	2.6558	1.3170	1.3170
F3	1.3170	2.6558		2.2483	3.8232	3.0923
F4	1.3170	2.6558	2.2483		3.0923	3.8232
F5	2.6558	1.3170	3.8232	3.0923		2.2483
F6	2.6558	1.3170	3.0923	3.8232	2.2483

	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
B1	B2	F5	121.400	B1	B2	F6	121.400
B2	B1	F3	121.400	B2	B1	F4	121.400
F3	B1	F4	117.200	F5	B2	F6	117.200

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_G	D_2h	True				0.000	NSRDS-NBS10		D_2h	0	2
1	2	¹A₁	D_2d	False							D_2d	0	1
1	3	¹A	D₂	False							D₂	0	2

squib	reference	DOI
1977Dan/Pat:6484	DD Danielson, JV Patton, K Hedberg, "The effect of Temperature on the Sturcture of Gaseous Molecules. 3. Molecular Structure and Barrier to Internal Rotation for Diboron Tetrafluoride" JACS 99:20, 1977, 6484	10.1021/ja00462a002
1979HUB/HER	Huber, K.P.; Herzberg, G., Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules, Van Nostrand Reinhold Co., 1979	10.1007/978-1-4757-0961-2
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
B-B	1
B-F	4

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Experimental data for B2F4 (Diboron tetrafluoride)

Experimental data for B₂F₄ (Diboron tetrafluoride)