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	hartrees
Energy at 0K	-640.241556
Energy at 298.15K
HF Energy	-640.241556
Nuclear repulsion energy	269.344486

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3607	3475	2.24
2	A	1252	1206	138.92
3	A	1031	993	111.43
4	A	783	754	36.58
5	A	427	411	53.97
6	A	176	169	277.20
7	E	3606	3473	102.59
7	E	3606	3473	102.60
8	E	1102	1061	65.50
8	E	1102	1061	65.49
9	E	893	860	269.35
9	E	893	860	269.35
10	E	406	391	90.81
10	E	406	391	90.82
11	E	320	308	2.02
11	E	320	308	2.02
12	E	102i	98i	89.60
12	E	102i	98i	89.60

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.147
O2	0.000	0.000	1.692
O3	0.000	1.473	-0.607
O4	1.276	-0.737	-0.607
O5	-1.276	-0.737	-0.607
H6	0.772	2.053	-0.393
H7	1.392	-1.695	-0.393
H8	-2.164	-0.358	-0.393

	P1	O2	O3	O4	O5	H6	H7	H8
P1		1.5450	1.6552	1.6552	1.6552	2.2590	2.2590	2.2590
O2	1.5450		2.7311	2.7311	2.7311	3.0265	3.0265	3.0265
O3	1.6552	2.7311		2.5516	2.5516	0.9889	3.4671	2.8430
O4	1.6552	2.7311	2.5516		2.5516	2.8430	0.9889	3.4671
O5	1.6552	2.7311	2.5516	2.5516		3.4671	2.8430	0.9889
H6	2.2590	3.0265	0.9889	2.8430	3.4671		3.7991	3.7991
H7	2.2590	3.0265	3.4671	0.9889	2.8430	3.7991		3.7991
H8	2.2590	3.0265	2.8430	3.4671	0.9889	3.7991	3.7991

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	O3	H6	115.040	P1	O4	H7	115.040
P1	O5	H8	115.040	O2	P1	O3	117.123
O2	P1	O4	117.123	O2	P1	O5	117.123
O3	P1	O4	100.849	O3	P1	O5	100.849
O4	P1	O5	100.849

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

using model chemistry: HSEh1PBE/3-21G

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	1.531
2	O	-0.635
3	O	-0.710
4	O	-0.710
5	O	-0.710
6	H	0.411
7	H	0.411
8	H	0.411

<r²>	120.304
(<r²>)^1/2	10.968

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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