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	hartrees
Energy at 0K	-644.092830
Energy at 298.15K	-644.098759
HF Energy	-644.092830
Nuclear repulsion energy	279.152675

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3897	3709	22.72
2	A	1317	1254	342.91
3	A	1040	989	102.39
4	A	835	795	18.63
5	A	448	426	27.64
6	A	320	305	103.82
7	E	3894	3707	195.45
7	E	3894	3707	195.44
8	E	1044	994	80.22
8	E	1044	994	80.20
9	E	927	882	337.45
9	E	927	882	337.42
10	E	449	428	81.78
10	E	449	428	81.78
11	E	372	354	40.43
11	E	372	354	40.44
12	E	161	153	77.55
12	E	161	153	77.55

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.116
O2	0.000	0.000	1.592
O3	0.000	1.436	-0.591
O4	1.244	-0.718	-0.591
O5	-1.244	-0.718	-0.591
H6	0.517	2.082	-0.095
H7	1.544	-1.488	-0.095
H8	-2.061	-0.593	-0.095

	P1	O2	O3	O4	O5	H6	H7	H8
P1		1.4764	1.6009	1.6009	1.6009	2.1551	2.1551	2.1551
O2	1.4764		2.6134	2.6134	2.6134	2.7288	2.7288	2.7288
O3	1.6009	2.6134		2.4879	2.4879	0.9642	3.3445	2.9349
O4	1.6009	2.6134	2.4879		2.4879	2.9349	0.9642	3.3445
O5	1.6009	2.6134	2.4879	2.4879		3.3445	2.9349	0.9642
H6	2.1551	2.7288	0.9642	2.9349	3.3445		3.7149	3.7149
H7	2.1551	2.7288	3.3445	0.9642	2.9349	3.7149		3.7149
H8	2.1551	2.7288	2.9349	3.3445	0.9642	3.7149	3.7149

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	O3	H6	111.908	P1	O4	H7	111.908
P1	O5	H8	111.908	O2	P1	O3	116.205
O2	P1	O4	116.205	O2	P1	O5	116.205
O3	P1	O4	101.976	O3	P1	O5	101.976
O4	P1	O5	101.976

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

using model chemistry: mPW1PW91/6-31+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	1.704
2	O	-0.706
3	O	-0.730
4	O	-0.730
5	O	-0.730
6	H	0.397
7	H	0.397
8	H	0.397

	x	y	z
x	5.090	-0.000	0.000
y	-0.000	5.090	-0.000
z	0.000	-0.000	5.235

<r²>	113.650
(<r²>)^1/2	10.661

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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