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	hartrees
Energy at 0K	-643.726869
Energy at 298.15K	-643.731821
HF Energy	-643.726869
Nuclear repulsion energy	262.904096

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3699	3542	1.83
2	A	1097	1050	202.52
3	A	1028	984	67.93
4	A	690	660	30.56
5	A	379	363	49.17
6	A	235	225	245.51
7	E	3697	3540	146.33
7	E	3697	3540	146.32
8	E	1067	1022	57.22
8	E	1067	1022	57.22
9	E	793	759	261.90
9	E	793	759	261.90
10	E	358	343	88.32
10	E	358	343	88.32
11	E	294	282	19.38
11	E	294	282	19.38
12	E	73	70	100.31
12	E	73	70	100.30

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.151
O2	0.000	0.000	1.733
O3	0.000	1.512	-0.630
O4	1.309	-0.756	-0.630
O5	-1.309	-0.756	-0.630
H6	0.688	2.139	-0.333
H7	1.508	-1.666	-0.333
H8	-2.197	-0.473	-0.333

	P1	O2	O3	O4	O5	H6	H7	H8
P1		1.5815	1.7018	1.7018	1.7018	2.2985	2.2985	2.2985
O2	1.5815		2.8053	2.8053	2.8053	3.0520	3.0520	3.0520
O3	1.7018	2.8053		2.6183	2.6183	0.9778	3.5297	2.9756
O4	1.7018	2.8053	2.6183		2.6183	2.9756	0.9778	3.5297
O5	1.7018	2.8053	2.6183	2.6183		3.5297	2.9756	0.9778
H6	2.2985	3.0520	0.9778	2.9756	3.5297		3.8919	3.8919
H7	2.2985	3.0520	3.5297	0.9778	2.9756	3.8919		3.8919
H8	2.2985	3.0520	2.9756	3.5297	0.9778	3.8919	3.8919

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	O3	H6	115.470	P1	O4	H7	115.470
P1	O5	H8	115.470	O2	P1	O3	117.341
O2	P1	O4	117.341	O2	P1	O5	117.341
O3	P1	O4	100.578	O3	P1	O5	100.578
O4	P1	O5	100.578

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

using model chemistry: B3PW91/6-31G

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	1.398
2	O	-0.598
3	O	-0.701
4	O	-0.701
5	O	-0.701
6	H	0.434
7	H	0.434
8	H	0.434

	x	y	z
x	4.805	0.000	-0.000
y	0.000	4.805	0.000
z	-0.000	0.000	4.825

<r²>	126.264
(<r²>)^1/2	11.237

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

using model chemistry: B3PW91/6-31G

States and conformations

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