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	hartrees
Energy at 0K	-685.095070
Energy at 298.15K	-685.100335
Nuclear repulsion energy	87.658515

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2413	2317	47.29
2	A	2404	2309	94.47
3	A	1158	1112	13.11
4	A	902	866	0.10
5	A	661	634	6.56
6	A	424	407	0.60
7	A	201	193	3.87
8	B	2424	2328	155.43
9	B	2388	2294	26.81
10	B	1145	1100	26.73
11	B	830	797	54.20
12	B	645	620	12.61

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	1.125	-0.086
P2	0.000	-1.125	-0.086
H3	-0.191	1.375	1.303
H4	1.415	1.251	-0.007
H5	0.191	-1.375	1.303
H6	-1.415	-1.251	-0.007

	P1	P2	H3	H4	H5	H6
P1		2.2504	1.4246	1.4229	2.8668	2.7667
P2	2.2504		2.8668	2.7667	1.4246	1.4229
H3	1.4246	2.8668		2.0763	2.7766	3.1798
H4	1.4229	2.7667	2.0763		3.1798	3.7775
H5	2.8668	1.4246	2.7766	3.1798		2.0763
H6	2.7667	1.4229	3.1798	3.7775	2.0763

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	P2	H5	100.104	P1	P2	H6	95.069
P2	P1	H3	100.104	P2	P1	H4	95.069
H3	P1	H4	93.630	H5	P2	H6	93.630

All results from a given calculation for P₂H₄ (Diphosphine)

using model chemistry: B3LYP/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	CHELPG	AIM	ESP
1	P	-0.065	-0.189	0.880	-0.218
2	P	-0.065	-0.189	0.880	-0.211
3	H	0.031	0.081	-0.441	0.090
4	H	0.034	0.108	-0.440	0.128
5	H	0.031	0.081	-0.441	0.088
6	H	0.034	0.108	-0.440	0.123

	x	y	z	Total
	0.000	0.000	1.399	1.399
CHELPG	0.000	0.000	1.166	1.166
AIM	0.000	0.000	2.977	2.977
ESP	0.031	0.001	1.288	1.288

	x	y	z
x	5.588	0.325	0.000
y	0.325	8.883	0.000
z	0.000	0.000	5.313

<r²>	71.001
(<r²>)^1/2	8.426

All results from a given calculation for P2H4 (Diphosphine)

using model chemistry: B3LYP/6-31G*

States and conformations

All results from a given calculation for P₂H₄ (Diphosphine)