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	hartrees
Energy at 0K	-15.380382
Energy at 298.15K	-15.385447
Nuclear repulsion energy	17.510077

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2266	2208	83.19
2	A	2233	2177	126.85
3	A	1116	1087	17.48
4	A	834	813	0.19
5	A	622	606	6.46
6	A	379	369	1.42
7	A	137	134	7.15
8	B	2273	2215	182.59
9	B	2219	2162	32.00
10	B	1109	1080	26.11
11	B	773	753	41.08
12	B	607	592	9.75

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	1.193	-0.213
P2	0.000	-1.193	-0.213
H3	-0.160	1.429	1.224
H4	1.456	1.308	-0.159
H5	0.160	-1.429	1.224
H6	-1.456	-1.308	-0.159

	P1	P2	H3	H4	H5	H6
P1		2.3859	1.4646	1.4611	2.9938	2.8939
P2	2.3859		2.9938	2.8939	1.4646	1.4611
H3	1.4646	2.9938		2.1300	2.8756	3.3283
H4	1.4611	2.8939	2.1300		3.3283	3.9133
H5	2.9938	1.4646	2.8756	3.3283		2.1300
H6	2.8939	1.4611	3.3283	3.9133	2.1300

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	P2	H5	99.269	P1	P2	H6	94.500
P2	P1	H3	99.269	P2	P1	H4	94.500
H3	P1	H4	93.446	H5	P2	H6	93.446

All results from a given calculation for P₂H₄ (Diphosphine)

using model chemistry: B3LYP/CEP-121G

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	0.023
2	P	0.023
3	H	-0.017
4	H	-0.007
5	H	-0.017
6	H	-0.007

	x	y	z	Total
	0.000	0.000	1.653	1.653
CHELPG
AIM
ESP

	x	y	z
x	6.412	0.494	0.000
y	0.494	10.514	0.000
z	0.000	0.000	6.151

<r²>	47.488
(<r²>)^1/2	6.891

All results from a given calculation for P2H4 (Diphosphine)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for P₂H₄ (Diphosphine)