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	hartrees
Energy at 0K	-72.112710
Energy at 298.15K	-72.117839
HF Energy	-72.112710
Nuclear repulsion energy	102.333268

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3689	3595	4.89
2	A	1028	1002	288.94
3	A	1000	975	0.01
4	A	643	626	33.86
5	A	371	362	55.95
6	A	271	264	225.10
7	E	3687	3593	132.30
7	E	3687	3593	132.34
8	E	1035	1008	52.32
8	E	1035	1008	52.32
9	E	734	716	282.23
9	E	734	715	282.26
10	E	345	336	57.96
10	E	345	336	57.94
11	E	301	294	54.89
11	E	301	294	54.89
12	E	129	126	93.75
12	E	129	126	93.75

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.155
O2	0.000	0.000	1.744
O3	0.000	1.516	-0.637
O4	1.313	-0.758	-0.637
O5	-1.313	-0.758	-0.637
H6	0.657	2.176	-0.330
H7	1.556	-1.657	-0.330
H8	-2.213	-0.519	-0.330

	P1	O2	O3	O4	O5	H6	H7	H8
P1		1.5886	1.7101	1.7101	1.7101	2.3239	2.3239	2.3239
O2	1.5886		2.8221	2.8221	2.8221	3.0764	3.0764	3.0764
O3	1.7101	2.8221		2.6251	2.6251	0.9805	3.5466	3.0216
O4	1.7101	2.8221	2.6251		2.6251	3.0216	0.9805	3.5466
O5	1.7101	2.8221	2.6251	2.6251		3.5466	3.0216	0.9805
H6	2.3239	3.0764	0.9805	3.0216	3.5466		3.9364	3.9364
H7	2.3239	3.0764	3.5466	0.9805	3.0216	3.9364		3.9364
H8	2.3239	3.0764	3.0216	3.5466	0.9805	3.9364	3.9364

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	O3	H6	116.845	P1	O4	H7	116.845
P1	O5	H8	116.845	O2	P1	O3	117.591
O2	P1	O4	117.591	O2	P1	O5	117.591
O3	P1	O4	100.267	O3	P1	O5	100.267
O4	P1	O5	100.267

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

using model chemistry: B3LYP/CEP-121G

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	0.959
2	O	-0.463
3	O	-0.581
4	O	-0.581
5	O	-0.581
6	H	0.415
7	H	0.415
8	H	0.415

<r²>	104.897
(<r²>)^1/2	10.242

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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