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	hartrees
Energy at 0K	-644.062458
Energy at 298.15K	-644.068355
HF Energy	-644.062458
Nuclear repulsion energy	279.280056

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3920	3733	37.43
2	A	3917	3730	186.52
3	A	3916	3729	196.69
4	A	1331	1268	354.62
5	A	1049	999	83.37
6	A	1046	996	79.61
7	A	1044	995	104.93
8	A	932	888	348.51
9	A	925	881	351.27
10	A	838	798	21.02
11	A	453	432	84.65
12	A	453	432	85.68
13	A	449	428	24.75
14	A	372	354	39.63
15	A	371	353	38.57
16	A	309	295	104.45
17	A	157	149	80.77
18	A	145	138	82.34

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	-0.000	0.113
O2	0.000	-0.000	1.583
O3	1.428	0.101	-0.587
O4	-0.627	-1.288	-0.587
O5	-0.802	1.186	-0.587
H6	2.121	-0.350	-0.093
H7	-1.364	-1.662	-0.093
H8	-0.758	2.012	-0.093

	P1	O2	O3	O4	O5	H6	H7	H8
P1		1.4706	1.5937	1.5936	1.5936	2.1595	2.1596	2.1598
O2	1.4706		2.6000	2.5999	2.5999	2.7262	2.7264	2.7265
O3	1.5937	2.6000		2.4802	2.4802	0.9628	3.3389	2.9449
O4	1.5936	2.5999	2.4802		2.4800	2.9446	0.9629	3.3388
O5	1.5936	2.5999	2.4802	2.4800		3.3388	2.9444	0.9628
H6	2.1595	2.7262	0.9628	2.9446	3.3388		3.7235	3.7236
H7	2.1596	2.7264	3.3389	0.9629	2.9444	3.7235		3.7233
H8	2.1598	2.7265	2.9449	3.3388	0.9628	3.7236	3.7233

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	O3	H6	112.945	P1	O4	H7	112.963
P1	O5	H8	112.974	O2	P1	O3	116.039
O2	P1	O4	116.036	O2	P1	O5	116.037
O3	P1	O4	102.183	O3	P1	O5	102.183
O4	P1	O5	102.174

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

using model chemistry: wB97X-D/6-31+G**

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	1.723
2	O	-0.720
3	O	-0.735
4	O	-0.735
5	O	-0.734
6	H	0.400
7	H	0.400
8	H	0.400

	x	y	z	Total
	0.001	0.000	-0.217	0.217
CHELPG
AIM
ESP

	x	y	z
x	5.045	-0.001	-0.000
y	-0.001	5.046	0.000
z	-0.000	0.000	5.211

<r²>	113.576
(<r²>)^1/2	10.657

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

using model chemistry: wB97X-D/6-31+G**

States and conformations

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