CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-251.89	5.00	kJ mol^-1	Gurvich
Hfg(0K)	-249.00	5.00	kJ mol^-1	Gurvich
Entropy (298.15K)	268.24		J K^-1 mol^-1	Gurvich
Integrated Heat Capacity (0 to 298.15K)	11.74		kJ mol^-1	Gurvich
Heat Capacity (298.15K)	49.65		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	2617		VEEL5
2	A₁	740		VEEL5
4	B₁	784		VEEL5
5	B₂	1089		VEEL5
6	B₂	892		VEEL5

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rBH	1.130		1	2			1976Hellwege(II/7)
rBCl	1.750		1	3			1976Hellwege(II/7)	!assumed
aClBCl	119.7		3	1	4		1976Hellwege(II/7)
aHBCl	120.15		2	1	3		1976Hellwege(II/7)	by symmetry

Atom	y (Å)	z (Å)
B1	0.0000	0.7189
H2	0.0000	1.8489
Cl3	1.5132	-0.1601
Cl4	-1.5132	-0.1601

	B1	H2	Cl3	Cl4
B1		1.1300	1.7500	1.7500
H2	1.1300		2.5151	2.5151
Cl3	1.7500	2.5151		3.0265
Cl4	1.7500	2.5151	3.0265

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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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							C_2v	1	2

squib	reference	DOI
1976Hellwege(II/7)	Hellwege, KH and AM Hellwege (ed.). Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 7: Structure Data of Free Polyatomic Molecules. Springer-Verlag. Berlin. 1976.
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

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
H2	B1	Cl3	120.150		H2	B1	Cl4	120.150
Cl3	B1	Cl4	119.700

Bond Type	Count
H-B	1
B-Cl	2

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Experimental data for BHCl2 (Borane, dichloro-)

Experimental data for BHCl₂ (Borane, dichloro-)