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	hartrees
Energy at 0K	-643.651742
Energy at 298.15K	-643.657429
HF Energy	-643.651742
Nuclear repulsion energy	275.358022

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3650	3597	11.06
2	A	1280	1261	252.67
3	A	1045	1030	71.77
4	A	779	768	15.92
5	A	435	429	31.52
6	A	313	308	89.66
7	E	3649	3597	111.02
7	E	3649	3597	111.02
8	E	1053	1038	79.85
8	E	1053	1038	79.85
9	E	890	877	290.90
9	E	890	877	290.87
10	E	422	416	61.68
10	E	422	416	61.68
11	E	353	348	34.47
11	E	353	348	34.46
12	E	139	137	72.12
12	E	139	137	72.12

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.124
O2	0.000	0.000	1.617
O3	0.000	1.454	-0.606
O4	1.259	-0.727	-0.606
O5	-1.259	-0.727	-0.606
H6	0.551	2.073	-0.081
H7	1.520	-1.513	-0.081
H8	-2.070	-0.559	-0.081

	P1	O2	O3	O4	O5	H6	H7	H8
P1		1.4930	1.6272	1.6272	1.6272	2.1543	2.1543	2.1543
O2	1.4930		2.6567	2.6567	2.6567	2.7355	2.7355	2.7355
O3	1.6272	2.6567		2.5185	2.5185	0.9805	3.3747	2.9353
O4	1.6272	2.6567	2.5185		2.5185	2.9353	0.9805	3.3747
O5	1.6272	2.6567	2.5185	2.5185		3.3747	2.9353	0.9805
H6	2.1543	2.7355	0.9805	2.9353	3.3747		3.7143	3.7143
H7	2.1543	2.7355	3.3747	0.9805	2.9353	3.7143		3.7143
H8	2.1543	2.7355	2.9353	3.3747	0.9805	3.7143	3.7143

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	O3	H6	108.865	P1	O4	H7	108.865
P1	O5	H8	108.865	O2	P1	O3	116.671
O2	P1	O4	116.671	O2	P1	O5	116.671
O3	P1	O4	101.407	O3	P1	O5	101.407
O4	P1	O5	101.407

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

using model chemistry: PBEPBE/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
1	P	0.949
2	O	-0.499
3	O	-0.586
4	O	-0.586
5	O	-0.586
6	H	0.436
7	H	0.436
8	H	0.436

	x	y	z
x	4.627	0.000	-0.000
y	0.000	4.627	0.000
z	-0.000	0.000	4.420

<r²>	115.438
(<r²>)^1/2	10.744

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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