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	hartrees
Energy at 0K	-643.808021
Energy at 298.15K	-643.813005
HF Energy	-643.808021
Nuclear repulsion energy	263.775172

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3735	3535	1.54
2	A	1106	1047	201.26
3	A	1030	975	78.74
4	A	702	665	31.87
5	A	385	364	52.65
6	A	233	221	253.93
7	E	3732	3533	161.16
7	E	3732	3533	161.16
8	E	1071	1014	58.67
8	E	1071	1014	58.68
9	E	805	762	266.52
9	E	805	762	266.51
10	E	363	344	92.65
10	E	363	344	92.64
11	E	298	282	19.13
11	E	298	282	19.13
12	E	71	67	102.05
12	E	71	67	102.04

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.150
O2	0.000	0.000	1.728
O3	0.000	1.506	-0.627
O4	1.304	-0.753	-0.627
O5	-1.304	-0.753	-0.627
H6	0.686	2.136	-0.339
H7	1.507	-1.662	-0.339
H8	-2.193	-0.474	-0.339

	P1	O2	O3	O4	O5	H6	H7	H8
P1		1.5780	1.6950	1.6950	1.6950	2.2964	2.2964	2.2964
O2	1.5780		2.7957	2.7957	2.7957	3.0507	3.0507	3.0507
O3	1.6950	2.7957		2.6089	2.6089	0.9750	3.5204	2.9689
O4	1.6950	2.7957	2.6089		2.6089	2.9689	0.9750	3.5204
O5	1.6950	2.7957	2.6089	2.6089		3.5204	2.9689	0.9749
H6	2.2964	3.0507	0.9750	2.9689	3.5204		3.8862	3.8862
H7	2.2964	3.0507	3.5204	0.9750	2.9689	3.8862		3.8862
H8	2.2964	3.0507	2.9689	3.5204	0.9749	3.8862	3.8862

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	O3	H6	116.021	P1	O4	H7	116.021
P1	O5	H8	116.021	O2	P1	O3	117.294
O2	P1	O4	117.294	O2	P1	O5	117.294
O3	P1	O4	100.637	O3	P1	O5	100.637
O4	P1	O5	100.637

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

using model chemistry: mPW1PW91/6-31G

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	1.432
2	O	-0.610
3	O	-0.713
4	O	-0.713
5	O	-0.713
6	H	0.438
7	H	0.438
8	H	0.438

	x	y	z
x	4.712	0.000	-0.000
y	0.000	4.712	0.000
z	-0.000	0.000	4.748

<r²>	125.614
(<r²>)^1/2	11.208

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

using model chemistry: mPW1PW91/6-31G

States and conformations

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