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	hartrees
Energy at 0K	-683.103262
Energy at 298.15K	-683.108279
Nuclear repulsion energy	84.805958

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2226	2180	67.88
2	A	2193	2149	108.75
3	A	1071	1050	12.40
4	A	826	809	0.13
5	A	616	603	7.33
6	A	387	379	1.59
7	A	133	130	12.30
8	B	2236	2190	149.81
9	B	2176	2132	22.80
10	B	1064	1043	28.20
11	B	748	733	31.85
12	B	611	599	12.39

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	1.167	-0.086
P2	0.000	-1.167	-0.086
H3	-0.127	1.402	1.356
H4	1.458	1.277	-0.059
H5	0.127	-1.402	1.356
H6	-1.458	-1.277	-0.059

	P1	P2	H3	H4	H5	H6
P1		2.3335	1.4669	1.4626	2.9484	2.8456
P2	2.3335		2.9484	2.8456	1.4669	1.4626
H3	1.4669	2.9484		2.1281	2.8147	3.3088
H4	1.4626	2.8456	2.1281		3.3088	3.8762
H5	2.9484	1.4669	2.8147	3.3088		2.1281
H6	2.8456	1.4626	3.3088	3.8762	2.1281

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	P2	H5	99.215	P1	P2	H6	94.311
P2	P1	H3	99.215	P2	P1	H4	94.311
H3	P1	H4	93.176	H5	P2	H6	93.176

All results from a given calculation for P₂H₄ (Diphosphine)

using model chemistry: LSDA/6-31G

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	-0.073
2	P	-0.073
3	H	0.030
4	H	0.043
5	H	0.030
6	H	0.043

	x	y	z	Total
	0.000	0.000	1.991	1.991
CHELPG
AIM
ESP

	x	y	z
x	5.933	0.417	0.000
y	0.417	9.566	0.000
z	0.000	0.000	5.697

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for P2H4 (Diphosphine)

using model chemistry: LSDA/6-31G

States and conformations

All results from a given calculation for P₂H₄ (Diphosphine)