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	hartrees
Energy at 0K	-15.017804
Energy at 298.15K	-15.023217
Nuclear repulsion energy	18.274020

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2549	2289	123.81
2	A	2543	2283	37.50
3	A	1226	1101	22.98
4	A	955	857	0.02
5	A	708	636	13.67
6	A	478	429	0.12
7	A	216	194	6.16
8	B	2558	2297	181.86
9	B	2530	2272	41.29
10	B	1214	1090	37.94
11	B	905	812	63.18
12	B	668	600	18.31

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	1.122	-0.208
P2	0.000	-1.122	-0.208
H3	-0.229	1.374	1.171
H4	1.410	1.271	-0.130
H5	0.229	-1.374	1.171
H6	-1.410	-1.271	-0.130

	P1	P2	H3	H4	H5	H6
P1		2.2431	1.4205	1.4197	2.8600	2.7777
P2	2.2431		2.8600	2.7777	1.4205	1.4197
H3	1.4205	2.8600		2.0953	2.7851	3.1745
H4	1.4197	2.7777	2.0953		3.1745	3.7956
H5	2.8600	1.4205	2.7851	3.1745		2.0953
H6	2.7777	1.4197	3.1745	3.7956	2.0953

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	P2	H5	100.217	P1	P2	H6	96.028
P2	P1	H3	100.217	P2	P1	H4	96.028
H3	P1	H4	95.083	H5	P2	H6	95.083

All results from a given calculation for P₂H₄ (Diphosphine)

using model chemistry: HF/CEP-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	P	-0.093
2	P	-0.093
3	H	0.045
4	H	0.048
5	H	0.045
6	H	0.048

	x	y	z	Total
	0.000	0.000	1.735	1.735
CHELPG
AIM
ESP

	x	y	z
x	5.233	0.337	0.000
y	0.337	9.064	0.000
z	0.000	0.000	4.828

<r²>	44.298
(<r²>)^1/2	6.656

All results from a given calculation for P2H4 (Diphosphine)

using model chemistry: HF/CEP-31G*

States and conformations

All results from a given calculation for P₂H₄ (Diphosphine)