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	hartrees
Energy at 0K	-685.169957
Energy at 298.15K	-685.175199
HF Energy	-685.169957
Nuclear repulsion energy	87.895056

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2392	2312	69.19
2	A	2383	2303	8.65
3	A	1122	1084	10.16
4	A	878	849	0.04
5	A	641	620	4.30
6	A	419	405	0.56
7	A	198	192	2.20
8	B	2397	2317	88.58
9	B	2374	2295	18.45
10	B	1111	1074	23.74
11	B	812	785	42.20
12	B	625	604	7.03

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	1.123	-0.086
P2	0.000	-1.123	-0.086
H3	-0.190	1.364	1.300
H4	1.413	1.237	-0.009
H5	0.190	-1.364	1.300
H6	-1.413	-1.237	-0.009

	P1	P2	H3	H4	H5	H6
P1		2.2454	1.4202	1.4199	2.8537	2.7517
P2	2.2454		2.8537	2.7517	1.4202	1.4199
H3	1.4202	2.8537		2.0737	2.7548	3.1591
H4	1.4199	2.7517	2.0737		3.1591	3.7564
H5	2.8537	1.4202	2.7548	3.1591		2.0737
H6	2.7517	1.4199	3.1591	3.7564	2.0737

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	P2	H5	99.794	P1	P2	H6	94.623
P2	P1	H3	99.794	P2	P1	H4	94.623
H3	P1	H4	93.803	H5	P2	H6	93.803

All results from a given calculation for P₂H₄ (Diphosphine)

using model chemistry: B3LYPultrafine/cc-pVTZ

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	-0.060
2	P	-0.060
3	H	0.030
4	H	0.030
5	H	0.030
6	H	0.030

	x	y	z	Total
	0.000	0.000	0.963	0.963
CHELPG
AIM
ESP

	x	y	z
x	6.826	0.353	0.001
y	0.353	10.044	0.001
z	0.001	0.001	6.667

<r²>	70.675
(<r²>)^1/2	8.407

All results from a given calculation for P2H4 (Diphosphine)

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

All results from a given calculation for P₂H₄ (Diphosphine)