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	hartrees
Energy at 0K	-640.706526
Energy at 298.15K	-640.712431
HF Energy	-640.706526
Nuclear repulsion energy	278.774041

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3610	3463	0.35
2	A	1373	1317	229.31
3	A	981	941	145.98
4	A	862	827	38.43
5	A	474	455	45.98
6	A	299	287	178.90
7	E	3609	3463	100.88
7	E	3609	3463	100.89
8	E	1081	1037	99.09
8	E	1081	1037	99.09
9	E	903	866	331.12
9	E	903	866	331.12
10	E	453	435	95.71
10	E	453	435	95.70
11	E	376	361	25.94
11	E	376	361	25.94
12	E	151	145	98.04
12	E	151	145	98.04

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.124
O2	0.000	0.000	1.601
O3	0.000	1.431	-0.586
O4	1.239	-0.715	-0.586
O5	-1.239	-0.715	-0.586
H6	0.617	2.100	-0.201
H7	1.510	-1.584	-0.201
H8	-2.127	-0.516	-0.201

	P1	O2	O3	O4	O5	H6	H7	H8
P1		1.4776	1.5970	1.5970	1.5970	2.2121	2.2121	2.2121
O2	1.4776		2.6137	2.6137	2.6137	2.8347	2.8347	2.8347
O3	1.5970	2.6137		2.4777	2.4777	0.9881	3.3932	2.9084
O4	1.5970	2.6137	2.4777		2.4777	2.9084	0.9881	3.3932
O5	1.5970	2.6137	2.4777	2.4777		3.3932	2.9084	0.9881
H6	2.2121	2.8347	0.9881	2.9084	3.3932		3.7900	3.7900
H7	2.2121	2.8347	3.3932	0.9881	2.9084	3.7900		3.7900
H8	2.2121	2.8347	2.9084	3.3932	0.9881	3.7900	3.7900

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	O3	H6	115.665	P1	O4	H7	115.665
P1	O5	H8	115.665	O2	P1	O3	116.392
O2	P1	O4	116.392	O2	P1	O5	116.392
O3	P1	O4	101.748	O3	P1	O5	101.748
O4	P1	O5	101.748

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

using model chemistry: B3PW91/3-21G*

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	1.141
2	O	-0.513
3	O	-0.613
4	O	-0.613
5	O	-0.613
6	H	0.404
7	H	0.404
8	H	0.404

<r²>	112.707
(<r²>)^1/2	10.616

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

using model chemistry: B3PW91/3-21G*

States and conformations

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