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	hartrees
Energy at 0K	-685.027267
Energy at 298.15K	-685.032352
Nuclear repulsion energy	84.246422

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2274	2187	77.15
2	A	2251	2165	139.34
3	A	1124	1081	19.81
4	A	853	821	0.15
5	A	638	614	7.37
6	A	376	362	1.11
7	A	144	138	8.38
8	B	2285	2198	203.64
9	B	2232	2148	25.39
10	B	1116	1073	32.77
11	B	791	761	38.57
12	B	629	605	11.15

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	1.182	-0.087
P2	0.000	-1.182	-0.087
H3	-0.168	1.415	1.338
H4	1.443	1.303	-0.034
H5	0.168	-1.415	1.338
H6	-1.443	-1.303	-0.034

	P1	P2	H3	H4	H5	H6
P1		2.3646	1.4530	1.4494	2.9667	2.8744
P2	2.3646		2.9667	2.8744	1.4530	1.4494
H3	1.4530	2.9667		2.1196	2.8492	3.3004
H4	1.4494	2.8744	2.1196		3.3004	3.8890
H5	2.9667	1.4530	2.8492	3.3004		2.1196
H6	2.8744	1.4494	3.3004	3.8890	2.1196

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	P2	H5	99.200	P1	P2	H6	94.770
P2	P1	H3	99.200	P2	P1	H4	94.770
H3	P1	H4	93.817	H5	P2	H6	93.817

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
1	P	0.014
2	P	0.014
3	H	-0.012
4	H	-0.002
5	H	-0.012
6	H	-0.002

	x	y	z	Total
	0.000	0.000	1.771	1.771
CHELPG
AIM
ESP

	x	y	z
x	5.811	0.472	0.000
y	0.472	9.828	0.000
z	0.000	0.000	5.515

<r²>	76.321
(<r²>)^1/2	8.736

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)