CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	36.60	2.00	kJ mol^-1	Gurvich
Hfg(0K)	52.42	2.00	kJ mol^-1	Gurvich
Entropy (298.15K)	232.49		J K^-1 mol^-1	Gurvich
Integrated Heat Capacity (0 to 298.15K)	12.02		kJ mol^-1	Gurvich
Heat Capacity (298.15K)	57.57		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_g	2530		1981Dun/McK:16
2	A_g	2088
3	A_g	1183
4	A_g	790
5	A_u	833
6	B_1g	2596
7	B_1g	915
8	B_1u	1930
9	B_1u	973
10	B_2g	1760
11	B_2g	860
12	B_2u	2609
13	B_2u	949
14	B_2u	369
15	B_3g	1020
16	B_3u	2520
17	B_3u	1603
18	B_3u	1172

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rBB	1.763		1	2			Gurvich
rBH	1.200		1	5			Gurvich	outer H
rBH	1.320		1	3			Gurvich	bridging
aHBH	121		5	1	6		Gurvich	outer H
aHBH	96.2		3	1	4		Gurvich	bridging H
aBHB	83.8		1	3	2		Gurvich	from symmetry
aHBH	109.2		3	1	5		Gurvich	from symmetry

Atom	x (Å)	y (Å)	z (Å)
B1	0.8800	0.0000	0.0000
B2	-0.8800	0.0000	0.0000
H3	0.0000	0.0000	0.9800
H4	0.0000	0.0000	-0.9800
H5	1.4618	1.0495	0.0000
H6	1.4618	-1.0495	0.0000
H7	-1.4618	1.0495	0.0000
H8	-1.4618	-1.0495	0.0000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7600	1.3171	1.3171	1.2000	1.2000	2.5662	2.5662
B2	1.7600		1.3171	1.3171	2.5662	2.5662	1.2000	1.2000
H3	1.3171	1.3171		1.9600	2.0491	2.0491	2.0491	2.0491
H4	1.3171	1.3171	1.9600		2.0491	2.0491	2.0491	2.0491
H5	1.2000	2.5662	2.0491	2.0491		2.0991	2.9235	3.5991
H6	1.2000	2.5662	2.0491	2.0491	2.0991		3.5991	2.9235
H7	2.5662	1.2000	2.0491	2.0491	2.9235	3.5991		2.0991
H8	2.5662	1.2000	2.0491	2.0491	3.5991	2.9235	2.0991

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Experimental > One molecule all properties

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	83.845	B1	H4	B2	83.845
H3	B1	H4	96.155	H3	B1	H5	108.900
H3	B1	H6	108.900	H3	B2	H4	96.155
H3	B2	H7	108.900	H3	B2	H8	108.900
H4	B1	H5	108.900	H4	B1	H6	108.900
H4	B2	H7	108.900	H4	B2	H8	108.900
H5	B1	H6	122.000	H7	B2	H8	122.000

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							D_2h	0	2

squib	reference	DOI
1981Dun/McK:16	JL Duncan, DC McKean, I Torto "Diborane. Infrared Spectra of Gaseous and Crystalline Phases, and a Complete Vibrational Assignment" J. Mol. Spect. 85, 16-39 (1981)	10.1016/0022-2852(81)90307-6
2015Tha/Wu:144302	AJ Thakkar, T Wu "How well do static electronic dipole polarizabilities from gas-phase experiments compare with density functional and MP2 computations?" J. Chem. Phys. 143, 144302 (2015)	10.1063/1.4932594
Gurvich	Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

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Experimental data for B2H6+ (Diborane cation)

Experimental data for B₂H₆⁺ (Diborane cation)