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	hartrees
Energy at 0K	-685.124610
Energy at 298.15K	-685.129886
Nuclear repulsion energy	88.540191

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2435	2325	87.62
2	A	2424	2314	20.55
3	A	1138	1087	10.78
4	A	884	844	0.00
5	A	665	635	6.72
6	A	443	423	0.60
7	A	203	193	4.05
8	B	2441	2330	115.42
9	B	2414	2305	24.04
10	B	1126	1075	27.32
11	B	825	787	50.33
12	B	627	599	13.49

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	1.111	-0.086
P2	0.000	-1.111	-0.086
H3	-0.180	1.359	1.300
H4	1.411	1.234	-0.014
H5	0.180	-1.359	1.300
H6	-1.411	-1.234	-0.014

	P1	P2	H3	H4	H5	H6
P1		2.2221	1.4193	1.4179	2.8377	2.7373
P2	2.2221		2.8377	2.7373	1.4193	1.4179
H3	1.4193	2.8377		2.0673	2.7411	3.1559
H4	1.4179	2.7373	2.0673		3.1559	3.7481
H5	2.8377	1.4193	2.7411	3.1559		2.0673
H6	2.7373	1.4179	3.1559	3.7481	2.0673

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	P2	H5	100.047	P1	P2	H6	94.958
P2	P1	H3	100.047	P2	P1	H4	94.958
H3	P1	H4	93.542	H5	P2	H6	93.542

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	-0.035
2	P	-0.035
3	H	0.016
4	H	0.019
5	H	0.016
6	H	0.019

	x	y	z	Total
	0.000	0.000	1.436	1.436
CHELPG
AIM
ESP

	x	y	z
x	5.595	0.312	0.000
y	0.312	8.690	0.000
z	0.000	0.000	5.340

<r²>	69.670
(<r²>)^1/2	8.347

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)