CCCBDB listing of experimental data page 2

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Property	Value	units	Reference
Hfg(298.15K)		kJ mol^-1	webbook
Hfg(0K)	-12.54	kJ mol^-1	webbook
Entropy (298.15K)		J K^-1 mol^-1
Integrated Heat Capacity (0 to 298.15K)		kJ mol^-1

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	2296		1968Fra:1931
2	A	2281		1968Fra:1931
3	A	1049		1968Fra:1931
4	A	781		1968Fra:1931
5	A	653		1968Fra:1931
6	A	437		1968Fra:1931
7	A	169		1968Fra:1931
8	B	2296		1968Fra:1931
9	B	2281		1968Fra:1931
10	B	1053		1968Fra:1931
11	B	878		1968Fra:1931
12	B	636		1968Fra:1931

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rPH	1.414		1	4			1976Hellwege(II/7)	outside
rPH	1.417		1	3			1976Hellwege(II/7)	inside
rPP	2.219		1	2			1976Hellwege(II/7)
aHPH	92		3	1	4		1976Hellwege(II/7)
aHPP	94.3		1	2	5		1976Hellwege(II/7)	outside H
aHPP	99.1		1	2	6		1976Hellwege(II/7)	inside H
dHPPH	74		3	1	2	6	1976Hellwege(II/7)	Hs on different Ps
dHPPH	97.1		3	1	2	4		from HF/6-31G*, Hs on same P

Atom	x (Å)	y (Å)	z (Å)
P1	0.0000	1.1096	-0.0080
P2	0.0000	-1.1096	-0.0080
H3	0.8420	1.3337	1.1094
H4	1.0127	1.2156	-0.9891
H5	-0.8420	-1.3337	1.1094
H6	-1.0127	-1.2156	-0.9891

	P1	P2	H3	H4	H5	H6
P1		2.2191	1.4170	1.4140	2.8155	2.7193
P2	2.2191		2.8155	2.7193	1.4170	1.4140
H3	1.4170	2.8155		2.1088	3.1545	3.7871
H4	1.4140	2.7193	2.1088		3.7871	3.1643
H5	2.8155	1.4170	3.1545	3.7871		2.1088
H6	2.7193	1.4140	3.7871	3.1643	2.1088

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	P2	H5	99.100	P1	P2	H6	94.300
P2	P1	H3	99.100	P2	P1	H4	94.300
H3	P1	H4	96.298	H5	P2	H6	96.298

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	C₂	True							C₂	1	3

squib	reference	DOI
1968Fra:1931	SG Frankiss "Vibrational Spectrum and Structure of Solid Diphosphine" Inorganic Chemistry 7 (9), 1931, 1968	10.1021/ic50067a051
1976Hellwege(II/7)	Hellwege, KH and AM Hellwege (ed.). Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 7: Structure Data of Free Polyatomic Molecules. Springer-Verlag. Berlin. 1976.
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

Bond Type	Count
H-P	4
P-P	1

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Experimental data for P2H4 (Diphosphine)

Experimental data for P₂H₄ (Diphosphine)