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	hartrees
Energy at 0K	-685.049952
Energy at 298.15K	-685.055088
Nuclear repulsion energy	85.205895

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2310	2203	62.62
2	A	2284	2178	131.20
3	A	1125	1073	16.11
4	A	852	813	0.02
5	A	655	625	8.10
6	A	395	377	1.25
7	A	155	148	9.91
8	B	2321	2214	179.52
9	B	2266	2161	25.23
10	B	1116	1064	34.12
11	B	802	765	37.54
12	B	629	599	12.58

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	1.165	-0.086
P2	0.000	-1.165	-0.086
H3	-0.160	1.405	1.332
H4	1.437	1.291	-0.049
H5	0.160	-1.405	1.332
H6	-1.437	-1.291	-0.049

	P1	P2	H3	H4	H5	H6
P1		2.3298	1.4467	1.4431	2.9393	2.8457
P2	2.3298		2.9393	2.8457	1.4467	1.4431
H3	1.4467	2.9393		2.1144	2.8280	3.2872
H4	1.4431	2.8457	2.1144		3.2872	3.8636
H5	2.9393	1.4467	2.8280	3.2872		2.1144
H6	2.8457	1.4431	3.2872	3.8636	2.1144

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	P2	H5	99.550	P1	P2	H6	95.012
P2	P1	H3	99.550	P2	P1	H4	95.012
H3	P1	H4	94.052	H5	P2	H6	94.052

All results from a given calculation for P₂H₄ (Diphosphine)

using model chemistry: B1B95/6-31G

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	-0.018
2	P	-0.018
3	H	0.003
4	H	0.015
5	H	0.003
6	H	0.015

	x	y	z	Total
	0.000	0.000	1.887	1.887
CHELPG
AIM
ESP

	x	y	z
x	5.740	0.447	0.000
y	0.447	9.474	0.000
z	0.000	0.000	5.452

<r²>	74.803
(<r²>)^1/2	8.649

All results from a given calculation for P2H4 (Diphosphine)

using model chemistry: B1B95/6-31G

States and conformations

All results from a given calculation for P₂H₄ (Diphosphine)