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	hartrees
Energy at 0K	-684.043086
Energy at 298.15K	-684.048396
HF Energy	-683.789623
Nuclear repulsion energy	88.017739

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2365	2264	24.17
2	A	2359	2259	86.45
3	A	1148	1099	16.47
4	A	898	860	0.31
5	A	683	654	9.74
6	A	438	420	1.07
7	A	205	196	2.84
8	B	2375	2274	122.40
9	B	2345	2245	26.96
10	B	1142	1094	24.45
11	B	851	814	67.46
12	B	642	615	15.34

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	1.118	-0.087
P2	0.000	-1.118	-0.087
H3	-0.240	1.384	1.291
H4	1.412	1.255	0.018
H5	0.240	-1.384	1.291
H6	-1.412	-1.255	0.018

	P1	P2	H3	H4	H5	H6
P1		2.2357	1.4242	1.4225	2.8666	2.7634
P2	2.2357		2.8666	2.7634	1.4242	1.4225
H3	1.4242	2.8666		2.0897	2.8099	3.1559
H4	1.4225	2.7634	2.0897		3.1559	3.7784
H5	2.8666	1.4242	2.8099	3.1559		2.0897
H6	2.7634	1.4225	3.1559	3.7784	2.0897

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	P2	H5	100.781	P1	P2	H6	95.545
P2	P1	H3	100.781	P2	P1	H4	95.545
H3	P1	H4	94.461	H5	P2	H6	94.461

All results from a given calculation for P₂H₄ (Diphosphine)

using model chemistry: QCISD/6-311G*

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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All results from a given calculation for P2H4 (Diphosphine)

using model chemistry: QCISD/6-311G*

States and conformations

All results from a given calculation for P₂H₄ (Diphosphine)