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	hartrees
Energy at 0K	-307.439554
Energy at 298.15K	-307.445231
HF Energy	-307.439554
Nuclear repulsion energy	158.668249

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4111	3699	0.05
2	A	1115	1003	278.24
3	A	1032	929	142.83
4	A	793	713	39.67
5	A	459	413	110.04
6	A	241	216	324.13
7	E	4105	3694	343.22
7	E	4105	3694	343.22
8	E	1096	987	113.63
8	E	1096	987	113.63
9	E	873	785	328.89
9	E	873	785	328.89
10	E	426	384	144.40
10	E	426	384	144.40
11	E	357	321	40.68
11	E	357	321	40.68
12	E	153	138	122.12
12	E	153	138	122.12

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.128
O2	0.000	0.000	1.689
O3	0.000	1.473	-0.597
O4	1.275	-0.736	-0.597
O5	-1.275	-0.736	-0.597
H6	0.605	2.173	-0.372
H7	1.579	-1.610	-0.372
H8	-2.184	-0.563	-0.372

	P1	O2	O3	O4	O5	H6	H7	H8
P1		1.5610	1.6417	1.6417	1.6417	2.3103	2.3103	2.3103
O2	1.5610		2.7197	2.7197	2.7197	3.0557	3.0557	3.0557
O3	1.6417	2.7197		2.5509	2.5509	0.9519	3.4711	2.9940
O4	1.6417	2.7197	2.5509		2.5509	2.9940	0.9519	3.4711
O5	1.6417	2.7197	2.5509	2.5509		3.4711	2.9940	0.9519
H6	2.3103	3.0557	0.9519	2.9940	3.4711		3.9064	3.9064
H7	2.3103	3.0557	3.4711	0.9519	2.9940	3.9064		3.9064
H8	2.3103	3.0557	2.9940	3.4711	0.9519	3.9064	3.9064

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	O3	H6	123.737	P1	O4	H7	123.737
P1	O5	H8	123.737	O2	P1	O3	116.223
O2	P1	O4	116.223	O2	P1	O5	116.223
O3	P1	O4	101.954	O3	P1	O5	101.954
O4	P1	O5	101.954

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

using model chemistry: HF/LANL2DZ

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	1.984
2	O	-0.831
3	O	-0.862
4	O	-0.862
5	O	-0.862
6	H	0.478
7	H	0.478
8	H	0.478

<r²>	121.244
(<r²>)^1/2	11.011

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

using model chemistry: HF/LANL2DZ

States and conformations

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