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	hartrees
Energy at 0K	-644.133548
Energy at 298.15K	-644.139316
HF Energy	-644.133548
Nuclear repulsion energy	277.481155

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3695	3675	10.92
2	A	1284	1277	214.64
3	A	1037	1031	77.33
4	A	786	782	15.88
5	A	435	432	13.07
6	A	311	309	81.93
7	E	3694	3674	115.03
7	E	3694	3674	115.03
8	E	1045	1039	51.52
8	E	1045	1039	51.50
9	E	881	876	272.17
9	E	881	876	272.16
10	E	432	430	42.39
10	E	432	430	42.38
11	E	357	355	39.89
11	E	357	355	39.89
12	E	148	147	62.65
12	E	148	147	62.65

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.126
O2	0.000	0.000	1.606
O3	0.000	1.440	-0.603
O4	1.247	-0.720	-0.603
O5	-1.247	-0.720	-0.603
H6	0.520	2.082	-0.086
H7	1.543	-1.491	-0.086
H8	-2.063	-0.591	-0.086

	P1	O2	O3	O4	O5	H6	H7	H8
P1		1.4798	1.6140	1.6140	1.6140	2.1561	2.1561	2.1561
O2	1.4798		2.6366	2.6366	2.6366	2.7324	2.7324	2.7324
O3	1.6140	2.6366		2.4942	2.4942	0.9741	3.3524	2.9404
O4	1.6140	2.6366	2.4942		2.4942	2.9404	0.9741	3.3524
O5	1.6140	2.6366	2.4942	2.4942		3.3524	2.9404	0.9741
H6	2.1561	2.7324	0.9741	2.9404	3.3524		3.7163	3.7163
H7	2.1561	2.7324	3.3524	0.9741	2.9404	3.7163		3.7163
H8	2.1561	2.7324	2.9404	3.3524	0.9741	3.7163	3.7163

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	O3	H6	110.377	P1	O4	H7	110.377
P1	O5	H8	110.377	O2	P1	O3	116.843
O2	P1	O4	116.843	O2	P1	O5	116.843
O3	P1	O4	101.195	O3	P1	O5	101.195
O4	P1	O5	101.195

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

using model chemistry: BLYP/6-31G(2df,p)

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	0.282
2	O	-0.362
3	O	-0.287
4	O	-0.287
5	O	-0.287
6	H	0.313
7	H	0.313
8	H	0.313

<r²>	113.821
(<r²>)^1/2	10.669

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

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