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	hartrees
Energy at 0K	-684.997038
Energy at 298.15K	-685.002324
Nuclear repulsion energy	88.170861

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2433	2327	41.24
2	A	2423	2318	88.06
3	A	1154	1104	11.26
4	A	901	862	0.03
5	A	666	637	6.51
6	A	439	420	0.60
7	A	204	195	4.39
8	B	2443	2337	141.96
9	B	2407	2303	28.71
10	B	1141	1092	27.73
11	B	831	795	52.42
12	B	647	619	13.14

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	1.116	-0.086
P2	0.000	-1.116	-0.086
H3	-0.189	1.369	1.302
H4	1.414	1.243	-0.009
H5	0.189	-1.369	1.302
H6	-1.414	-1.243	-0.009

	P1	P2	H3	H4	H5	H6
P1		2.2322	1.4233	1.4216	2.8528	2.7515
P2	2.2322		2.8528	2.7515	1.4233	1.4216
H3	1.4233	2.8528		2.0744	2.7645	3.1690
H4	1.4216	2.7515	2.0744		3.1690	3.7652
H5	2.8528	1.4233	2.7645	3.1690		2.0744
H6	2.7515	1.4216	3.1690	3.7652	2.0744

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	P2	H5	100.245	P1	P2	H6	95.124
P2	P1	H3	100.245	P2	P1	H4	95.124
H3	P1	H4	93.631	H5	P2	H6	93.631

All results from a given calculation for P₂H₄ (Diphosphine)

using model chemistry: B3PW91/6-31G*

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	ESP
1	P	-0.094	-0.232
2	P	-0.094	-0.224
3	H	0.045	0.097
4	H	0.049	0.135
5	H	0.045	0.095
6	H	0.049	0.130

	x	y	z	Total
	0.000	0.000	1.485	1.485
CHELPG
AIM
ESP	0.032	0.001	1.374	1.374

<r²>	70.240
(<r²>)^1/2	8.381

All results from a given calculation for P2H4 (Diphosphine)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for P₂H₄ (Diphosphine)