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	3551		1982Reu/Tho:4737-4745
2	A₁	3458
3	A₁	2516
4	A₁	1659
5	A₁	1177
6	A₁	933
7	A₁	402
10	B₁	914
11	B₁	586
12	B₁	422
13	B₂	3556
14	B₂	3464
15	B₂	1605
16	B₂	1393
17	B₂	1351
18	B₂	833

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rBH	1.193	0.001	1	2			1982Tho/Gwi:3822-3827	r0
rBN	1.418	0.001	1	3			1982Tho/Gwi:3822-3827
rNH	1.005	0.005	3	5			1982Tho/Gwi:3822-3827	cis
rNH	1.000	0.005	3	6			1982Tho/Gwi:3822-3827
aNBN	122	0.3	3	1	4		1982Tho/Gwi:3822-3827
aBNH	121.1	0.1	1	3	5		1982Tho/Gwi:3822-3827
aBNH	123.7	0.6	1	3	6		1982Tho/Gwi:3822-3827

Atom	y (Å)	z (Å)
B1	0.0000	0.5072
H2	0.0000	1.7002
N3	1.2402	-0.1803
N4	-1.2402	-0.1803
H5	2.1114	0.3207
H6	1.3221	-1.1769
H7	-2.1114	0.3207
H8	-1.3221	-1.1769

	B1	H2	N3	N4	H5	H6	H7	H8
B1		1.1930	1.4180	1.4180	2.1197	2.1411	2.1197	2.1411
H2	1.1930		2.2526	2.2526	2.5221	3.1663	2.5221	3.1663
N3	1.4180	2.2526		2.4804	1.0050	1.0000	3.3889	2.7494
N4	1.4180	2.2526	2.4804		3.3889	2.7494	1.0050	1.0000
H5	2.1197	2.5221	1.0050	3.3889		1.6929	4.2229	3.7460
H6	2.1411	3.1663	1.0000	2.7494	1.6929		3.7460	2.6443
H7	2.1197	2.5221	3.3889	1.0050	4.2229	3.7460		1.6929
H8	2.1411	3.1663	2.7494	1.0000	3.7460	2.6443	1.6929

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N3	H5	121.100	B1	N3	H6	123.700
B1	N4	H7	121.100	B1	N4	H8	123.700
H2	B1	N3	119.000	H2	B1	N4	119.000
N3	B1	N4	122.000	H5	N3	H6	115.200
H7	N4	H8	115.200

	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_2v	True	0.000	0.000	1.245	1.245	1982Tho/Gwi:3822-3827	μ₀ +-0.017 D	C_2v	1	2

squib	reference	DOI
1982Reu/Tho:4737-4745	DC Reuter, LR Thorne, WD Gwinn "Infrared and Raman spectra and normal coordinate analysis of boranediamine" J. Phys. Chem. 86, 4737-4745, 1982	10.1021/j100221a019
1982Tho/Gwi:3822-3827	LR Thorne, WD Gwinn "Microwave spectra and molecular structure of boranediamine" J. Am. Chem. Soc. 1982, 104, 3822-3827	10.1021/ja00378a008

Bond Type	Count
B-H	1
B-N	2
N-H	4

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Experimental data for NH2BHNH2 (diaminoborane)

Experimental data for NH₂BHNH₂ (diaminoborane)