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	hartrees
Energy at 0K	-684.783841
Energy at 298.15K	-684.789011
Nuclear repulsion energy	87.258175

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2333	2311	17.66
2	A	2320	2299	70.01
3	A	1085	1075	12.07
4	A	852	844	0.28
5	A	629	623	6.79
6	A	404	400	1.03
7	A	193	191	3.67
8	B	2344	2323	92.51
9	B	2305	2284	16.17
10	B	1079	1069	19.39
11	B	781	773	52.03
12	B	604	598	11.78

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	1.130	-0.088
P2	0.000	-1.130	-0.088
H3	-0.185	1.381	1.313
H4	1.427	1.235	0.005
H5	0.185	-1.381	1.313
H6	-1.427	-1.235	0.005

	P1	P2	H3	H4	H5	H6
P1		2.2593	1.4357	1.4336	2.8812	2.7634
P2	2.2593		2.8812	2.7634	1.4357	1.4336
H3	1.4357	2.8812		2.0806	2.7865	3.1777
H4	1.4336	2.7634	2.0806		3.1777	3.7742
H5	2.8812	1.4357	2.7865	3.1777		2.0806
H6	2.7634	1.4336	3.1777	3.7742	2.0806

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	P2	H5	100.081	P1	P2	H6	94.223
P2	P1	H3	100.081	P2	P1	H4	94.223
H3	P1	H4	92.962	H5	P2	H6	92.962

All results from a given calculation for P₂H₄ (Diphosphine)

using model chemistry: PBEPBE/6-311G**

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	-0.054
2	P	-0.054
3	H	0.027
4	H	0.027
5	H	0.027
6	H	0.027

	x	y	z	Total
	0.000	0.000	1.333	1.333
CHELPG
AIM
ESP

	x	y	z
x	6.531	0.226	0.000
y	0.226	9.942	0.000
z	0.000	0.000	6.362

<r²>	71.853
(<r²>)^1/2	8.477

All results from a given calculation for P2H4 (Diphosphine)

using model chemistry: PBEPBE/6-311G**

States and conformations

All results from a given calculation for P₂H₄ (Diphosphine)