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	hartrees
Energy at 0K	-685.179745
Energy at 298.15K	-685.184993
Nuclear repulsion energy	88.125429

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2392	2318	59.78
2	A	2386	2312	8.17
3	A	1124	1089	10.36
4	A	882	855	0.03
5	A	642	622	5.00
6	A	420	407	0.81
7	A	201	195	2.21
8	B	2399	2325	78.22
9	B	2376	2302	15.87
10	B	1112	1077	23.73
11	B	812	786	45.10
12	B	629	609	8.06

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	1.119	-0.086
P2	0.000	-1.119	-0.086
H3	-0.191	1.365	1.297
H4	1.410	1.237	-0.011
H5	0.191	-1.365	1.297
H6	-1.410	-1.237	-0.011

	P1	P2	H3	H4	H5	H6
P1		2.2386	1.4171	1.4167	2.8494	2.7471
P2	2.2386		2.8494	2.7471	1.4171	1.4167
H3	1.4171	2.8494		2.0710	2.7564	3.1566
H4	1.4167	2.7471	2.0710		3.1566	3.7513
H5	2.8494	1.4171	2.7564	3.1566		2.0710
H6	2.7471	1.4167	3.1566	3.7513	2.0710

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	P2	H5	99.978	P1	P2	H6	94.774
P2	P1	H3	99.978	P2	P1	H4	94.774
H3	P1	H4	93.915	H5	P2	H6	93.915

All results from a given calculation for P₂H₄ (Diphosphine)

using model chemistry: B3LYP/aug-cc-pVQZ

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	0.241
2	P	0.241
3	H	-0.119
4	H	-0.121
5	H	-0.119
6	H	-0.121

	x	y	z	Total
	0.000	0.000	0.932	0.932
CHELPG
AIM
ESP

	x	y	z
x	7.625	0.203	0.000
y	0.203	11.136	0.000
z	0.000	0.000	7.667

<r²>	70.493
(<r²>)^1/2	8.396

All results from a given calculation for P2H4 (Diphosphine)

using model chemistry: B3LYP/aug-cc-pVQZ

States and conformations

All results from a given calculation for P₂H₄ (Diphosphine)