CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference	Comment
Hfg(298.15K)	-490.00	10.00	kJ mol^-1	Gurvich	Internal rotor V=630 cm-1 I=1.33E-38 g cm2 sigma=2 n=2 See Gurvich
Hfg(0K)	-490.78	10.00	kJ mol^-1	Gurvich	Internal rotor V=630 cm-1 I=1.33E-38 g cm2 sigma=2 n=2 See Gurvich
Entropy (298.15K)	371.27		J K^-1 mol^-1	Gurvich	Internal rotor V=630 cm-1 I=1.33E-38 g cm2 sigma=2 n=2 See Gurvich
Integrated Heat Capacity (0 to 298.15K)	21.59		kJ mol^-1	Gurvich	Internal rotor V=630 cm-1 I=1.33E-38 g cm2 sigma=2 n=2 See Gurvich
Heat Capacity (298.15K)	98.00		J K^-1 mol^-1	Gurvich	Internal rotor V=630 cm-1 I=1.33E-38 g cm2 sigma=2 n=2 See Gurvich
Barrier to Internal Rotation	7.5		kJ mol^-1	Gurvich	V2=630 cm^-1

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	1122		Gurvich
2	A₁	401		Gurvich
3	A₁	176		Gurvich
5	B₂	728		Gurvich
6	B₂	289		Gurvich
7	E	917		Gurvich
8	E	512		Gurvich
9	E	104		Gurvich

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rBCl	1.750		1	3			1969Rya/Hed:4986
rBB	1.702		1	2			1969Rya/Hed:4986
aClBCl	118.65		3	1	4		1969Rya/Hed:4986
aBBCl	120.675		1	2	5		1969Rya/Hed:4986	by symmetry

Atom	x (Å)	y (Å)	z (Å)
B1	0.0000	0.0000	0.8510
B2	0.0000	0.0000	-0.8510
Cl3	0.0000	1.5140	1.7286
Cl4	0.0000	-1.5140	1.7286
Cl5	1.5140	0.0000	-1.7286
Cl6	-1.5140	0.0000	-1.7286

	B1	B2	Cl3	Cl4	Cl5	Cl6
B1		1.7020	1.7500	1.7500	2.9911	2.9911
B2	1.7020		2.9911	2.9911	1.7500	1.7500
Cl3	1.7500	2.9911		3.0280	4.0666	4.0666
Cl4	1.7500	2.9911	3.0280		4.0666	4.0666
Cl5	2.9911	1.7500	4.0666	4.0666		3.0280
Cl6	2.9911	1.7500	4.0666	4.0666	3.0280

	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	Cl5	120.100	B1	B2	Cl6	120.100
B2	B1	Cl3	120.100	B2	B1	Cl4	120.100
Cl3	B1	Cl4	119.800	Cl5	B2	Cl6	119.800

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	D₂	True				0.000	NSRDS-NBS10		D_2d	0	1
1	2	¹A	C₁	False							C₁	3	5

squib	reference	DOI
1969Rya/Hed:4986	Ryan, Hedberg, Effect of Temperature on the Structure of Gaseous Molecules.* II. An Electron-Diffraction Investigation of the Molecular Structures of B2Cl4 and SiCl4. The Potential Function for Internal Rotation in B2Cl4., J. Chem. Phys., Vol. 50, #11, pgs. 4986-4995	10.1063/1.1670995
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-Cl	4

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Experimental data for B2Cl4 (Diboron tetrachloride)

Experimental data for B₂Cl₄ (Diboron tetrachloride)