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	2380		webbook				BH3 s-str
2	A₁	2165		webbook				CO str
3	A₁	1073		webbook				BH3 s-deform
4	A₁	691		webbook				B-C str
5	E	2444		webbook				BH3 d-str
6	E	1106		webbook				BH3 d-deform
7	E	809		webbook				BH3 rock
8	E	313		webbook				BCO bend

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rBC	1.534	0.010	1	2			1977Ven/Tay:17-23
rCO	1.135	0.010	2	3			1977Ven/Tay:17-23
rHB	1.221	0.001	1	4			1977Ven/Tay:17-23
aHBC	103.79	0.06	2	1	4		1977Ven/Tay:17-23
aHBH	114.5	0.15	4	1	5		1977Ven/Tay:17-23

Atom	x (Å)	y (Å)	z (Å)
B1	0.0000	0.0000	-1.3492
C2	0.0000	0.0000	0.1848
O3	0.0000	0.0000	1.3198
H4	0.0000	1.1858	-1.6403
H5	1.0269	-0.5929	-1.6403
H6	-1.0269	-0.5929	-1.6403

	B1	C2	O3	H4	H5	H6
B1		1.5340	2.6690	1.2210	1.2210	1.2210
C2	1.5340		1.1350	2.1764	2.1764	2.1764
O3	2.6690	1.1350		3.1887	3.1887	3.1887
H4	1.2210	2.1764	3.1887		2.0539	2.0539
H5	1.2210	2.1764	3.1887	2.0539		2.0539
H6	1.2210	2.1764	3.1887	2.0539	2.0539

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	103.790
C2	B1	H5	103.790	C2	B1	H6	103.790
H4	B1	H5	114.505	H4	B1	H6	114.505
H5	B1	H6	114.505

	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_3v	True			1.698	1.698	1977Ven/Tay:17-23	MW μ₀	C_3v	1	1

squib	reference	DOI
1977Ven/Tay:17-23	AC Venkatachar, RC Taylor, RL Kuczkowski "Microwave spectrum, structure, quadrupole coupling constants and dipole moment of carbon monoxide-borane" J. Mol. Struct. 38, 1977, 17-23	10.1016/0022-2860(77)87074-9
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

Bond Type	Count
B-C	1
C#O	1
H-B	3

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Experimental data for BH3CO (Borane carbonyl)

Experimental data for BH₃CO (Borane carbonyl)