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	hartrees
Energy at 0K	-643.917769
Energy at 298.15K	-643.923796
HF Energy	-643.917769
Nuclear repulsion energy	280.623536

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3877	3726	25.11
2	A	1338	1286	284.37
3	A	1051	1010	92.18
4	A	850	817	15.37
5	A	453	436	15.74
6	A	309	297	84.14
7	E	3874	3723	180.51
7	E	3874	3723	180.51
8	E	1060	1018	61.37
8	E	1060	1018	61.37
9	E	938	902	318.93
9	E	938	902	318.91
10	E	458	440	67.11
10	E	458	440	67.11
11	E	377	363	43.24
11	E	377	363	43.23
12	E	172	166	66.21
12	E	172	166	66.22

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.114
O2	0.000	0.000	1.582
O3	0.000	1.430	-0.589
O4	1.238	-0.715	-0.589
O5	-1.238	-0.715	-0.589
H6	0.494	2.071	-0.071
H7	1.547	-1.463	-0.071
H8	-2.041	-0.608	-0.071

	P1	O2	O3	O4	O5	H6	H7	H8
P1		1.4681	1.5929	1.5929	1.5929	2.1373	2.1373	2.1373
O2	1.4681		2.5993	2.5993	2.5993	2.6955	2.6955	2.6955
O3	1.5929	2.5993		2.4760	2.4760	0.9614	3.3211	2.9298
O4	1.5929	2.5993	2.4760		2.4760	2.9298	0.9614	3.3211
O5	1.5929	2.5993	2.4760	2.4760		3.3211	2.9298	0.9614
H6	2.1373	2.6955	0.9614	2.9298	3.3211		3.6881	3.6881
H7	2.1373	2.6955	3.3211	0.9614	2.9298	3.6881		3.6881
H8	2.1373	2.6955	2.9298	3.3211	0.9614	3.6881	3.6881

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	O3	H6	111.174	P1	O4	H7	111.174
P1	O5	H8	111.174	O2	P1	O3	116.181
O2	P1	O4	116.181	O2	P1	O5	116.181
O3	P1	O4	102.006	O3	P1	O5	102.006
O4	P1	O5	102.006

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

using model chemistry: HSEh1PBE/cc-pVTZ

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	0.795
2	O	-0.506
3	O	-0.317
4	O	-0.317
5	O	-0.317
6	H	0.221
7	H	0.221
8	H	0.221

	x	y	z
x	4.880	0.000	-0.000
y	0.000	4.880	0.000
z	-0.000	0.000	4.795

<r²>	112.105
(<r²>)^1/2	10.588

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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