CCCBDB listing of experimental data page 2

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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	3337		2012Sam/Xan:3124
2	A₁	2299		2012Sam/Xan:3124
3	A₁	1289
4	A₁	1178
5	A₁	603
7	E	3418
8	E	2406
9	E	1611
10	E	1186
11	E	1042

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rBN	1.645	0.000	1	2			2008Dem/Lie:4477
rBH	1.206	0.000	1	3			2008Dem/Lie:4477
rNH	1.010	0.000	2	6			2008Dem/Lie:4477
aHBN	105	0.002	2	1	3		2008Dem/Lie:4477
aHNB	110.97	0.02	1	2	6		2008Dem/Lie:4477

Atom	x (Å)	y (Å)	z (Å)
B1	0.0000	0.0000	-0.9223
N2	0.0000	0.0000	0.7230
H3	0.0000	-1.1647	-1.2344
H4	-1.0087	0.5824	-1.2344
H5	1.0087	0.5824	-1.2344
H6	0.0000	0.9432	1.0845
H7	-0.8168	-0.4716	1.0845
H8	0.8168	-0.4716	1.0845

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6453	1.2058	1.2058	1.2058	2.2174	2.2174	2.2174
N2	1.6453		2.2777	2.2777	2.2777	1.0101	1.0101	1.0101
H3	1.2058	2.2777		2.0173	2.0173	3.1338	2.5544	2.5544
H4	1.2058	2.2777	2.0173		2.0173	2.5544	2.5544	3.1338
H5	1.2058	2.2777	2.0173	2.0173		2.5544	3.1338	2.5544
H6	2.2174	1.0101	3.1338	2.5544	2.5544		1.6337	1.6337
H7	2.2174	1.0101	2.5544	2.5544	3.1338	1.6337		1.6337
H8	2.2174	1.0101	2.5544	3.1338	2.5544	1.6337	1.6337

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	110.970	B1	N2	H7	110.970
B1	N2	H8	110.970	N2	B1	H3	105.000
N2	B1	H4	105.000	N2	B1	H5	105.000
H3	B1	H4	113.548	H3	B1	H5	113.548
H4	B1	H5	113.548	H6	N2	H7	107.932
H6	N2	H8	107.932	H7	N2	H8	107.932

	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

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_3v	True			5.216	5.216	1983Tho/Sue:167	± 0.017 D	C_3v	1	1

squib	reference	DOI
1983Tho/Sue:167	LR Thorne, RD Suenram, FJ Lovas "Microwave spectrumm, torsional barrier, and structure of BH3NH3" J. Chem. Phys. 1983, 78, 167-171	10.1063/1.444528
2008Dem/Lie:4477	J Demaison, J Lievin, AG Csazar, C Gutle "Equilibrium Structure and Torsional Barrier of BH3NH3" J. Phys. Chem. A 2008, 112, 4477-4482	10.1021/jp710630j
2012Sam/Xan:3124	RL Sams, SS Xantheas, TA Blake "Vapor Phase Infrared Spectroscopy and Ab Initio Fundamental Anharmonic Frequencies of Ammonia Borane" J. Phys. Chem. A 2012, 116, 3124-3136	10.1021/jp2115753
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

Bond Type	Count
B-N	1
H-B	3
H-N	3

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Experimental data for BH3NH3 (borane ammonia)

Experimental data for BH₃NH₃ (borane ammonia)