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	hartrees
Energy at 0K	-643.875963
Energy at 298.15K	-643.881882
HF Energy	-643.875963
Nuclear repulsion energy	278.246082

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3867	3713	21.77
2	A	1308	1256	325.89
3	A	1043	1001	75.79
4	A	833	799	18.72
5	A	446	428	29.82
6	A	311	298	97.07
7	E	3864	3710	180.00
7	E	3864	3710	180.02
8	E	1047	1006	68.52
8	E	1047	1006	68.51
9	E	926	889	338.06
9	E	926	889	338.04
10	E	443	425	81.56
10	E	443	425	81.56
11	E	366	352	45.46
11	E	366	352	45.44
12	E	163	156	74.13
12	E	163	156	74.13

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.117
O2	0.000	0.000	1.598
O3	0.000	1.442	-0.594
O4	1.249	-0.721	-0.594
O5	-1.249	-0.721	-0.594
H6	0.527	2.074	-0.093
H7	1.533	-1.493	-0.093
H8	-2.059	-0.581	-0.093

	P1	O2	O3	O4	O5	H6	H7	H8
P1		1.4815	1.6075	1.6075	1.6075	2.1501	2.1501	2.1501
O2	1.4815		2.6240	2.6240	2.6240	2.7277	2.7277	2.7277
O3	1.6075	2.6240		2.4972	2.4972	0.9633	3.3487	2.9298
O4	1.6075	2.6240	2.4972		2.4972	2.9298	0.9633	3.3487
O5	1.6075	2.6240	2.4972	2.4972		3.3487	2.9298	0.9633
H6	2.1501	2.7277	0.9633	2.9298	3.3487		3.7063	3.7063
H7	2.1501	2.7277	3.3487	0.9633	2.9298	3.7063		3.7063
H8	2.1501	2.7277	2.9298	3.3487	0.9633	3.7063	3.7063

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	O3	H6	111.020	P1	O4	H7	111.020
P1	O5	H8	111.020	O2	P1	O3	116.247
O2	P1	O4	116.247	O2	P1	O5	116.247
O3	P1	O4	101.925	O3	P1	O5	101.925
O4	P1	O5	101.925

All results from a given calculation for H₃PO₄ (Phosphoric Acid)

using model chemistry: HSEh1PBE/TZVP

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	0.691
2	O	-0.463
3	O	-0.393
4	O	-0.393
5	O	-0.393
6	H	0.317
7	H	0.317
8	H	0.317

<r²>	114.178
(<r²>)^1/2	10.685

All results from a given calculation for H3PO4 (Phosphoric Acid)

using model chemistry: HSEh1PBE/TZVP

States and conformations

All results from a given calculation for H₃PO₄ (Phosphoric Acid)