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	2401	2528	1974Tay/Rud:175				harmonic estimates
2	A₁	2363	2490
3	A₁	1069	1093
4	A₁	978	1000
5	A₁	572	580
7	E	2426	2548
8	E	2408	2515
9	E	1144	1168
10	E	1102	1130
11	E	826	855
12	E	447	452

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rBP	1.937	0.005	1	2			1973Dur/Li:2491
rHB	1.212	0.002	1	3			1973Dur/Li:2491
rHP	1.399	0.003	2	6			1973Dur/Li:2491
aHBP	103.6	0.2	2	1	3		1973Dur/Li:2491
aHPB	116.9	0.2	1	2	6		1973Dur/Li:2491
aHBH	114.6	0.2	3	1	4		1973Dur/Li:2491
aHPH	101.3	0.2	6	2	7		1973Dur/Li:2491

Atom	x (Å)	y (Å)	z (Å)
B1	0.0000	0.0000	-1.3812
P2	0.0000	0.0000	0.5559
H3	0.0000	-1.1780	-1.6661
H4	-1.0202	0.5890	-1.6661
H5	1.0202	0.5890	-1.6661
H6	0.0000	1.2476	1.1888
H7	-1.0805	-0.6238	1.1888
H8	1.0805	-0.6238	1.1888

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9370	1.2120	1.2120	1.2120	2.8568	2.8568	2.8568
P2	1.9370		2.5149	2.5149	2.5149	1.3990	1.3990	1.3990
H3	1.2120	2.5149		2.0404	2.0404	3.7463	3.1025	3.1025
H4	1.2120	2.5149	2.0404		2.0404	3.1025	3.1025	3.7463
H5	1.2120	2.5149	2.0404	2.0404		3.1025	3.7463	3.1025
H6	2.8568	1.3990	3.7463	3.1025	3.1025		2.1609	2.1609
H7	2.8568	1.3990	3.1025	3.1025	3.7463	2.1609		2.1610
H8	2.8568	1.3990	3.1025	3.7463	3.1025	2.1609	2.1610

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	116.900	B1	P2	H7	116.900
B1	P2	H8	116.900	P2	B1	H3	103.600
P2	B1	H4	103.600	P2	B1	H5	103.600
H3	B1	H4	114.649	H3	B1	H5	114.649
H4	B1	H5	114.649	H6	P2	H7	101.125
H6	P2	H8	101.125	H7	P2	H8	101.125

	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	0.000	0.000	4.000	4.000	1973Dur/Li:2491	± 0.03	C_3v	1	1

squib	reference	DOI
1973Dur/Li:2491	JR Durig, YS Li, LA Carreira, JD Odom "Microwave Spectrum, Structure, Dipole Moment, and Barrier to Internal Rotation of Phophine-Borane" J. Am. Chem. Soc. 95, 1973, 2491	10.1021/ja00789a013
1974Tay/Rud:175	RC Taylor, RW Rudolph, RJ Wyma, VD Dunning "Spectroscopic Studies of Lewis Acid-base Complexes III: Vibrational Frequencies, Assignments and Normal Coordinates Analyses for Isotopic Varieties of Phosphine Borane and Trifluorophosphine Borane" J. Raman. Spec. 2 (1974) 175-192	10.1002/jrs.1250020208
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

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

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Experimental data for BH3PH3 (borane phosphine)

Experimental data for BH₃PH₃ (borane phosphine)