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	hartrees
Energy at 0K	-643.894629
Energy at 298.15K	-643.899545
HF Energy	-643.894629
Nuclear repulsion energy	262.230548

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3661	3522	2.22
2	A	1083	1042	202.83
3	A	1027	988	53.87
4	A	679	653	28.72
5	A	377	363	47.54
6	A	235	226	237.45
7	E	3659	3520	129.39
7	E	3659	3520	129.37
8	E	1065	1024	56.54
8	E	1065	1024	56.54
9	E	784	754	254.41
9	E	784	754	254.39
10	E	355	342	85.11
10	E	355	342	85.11
11	E	292	281	18.46
11	E	292	281	18.46
12	E	71	68	98.05
12	E	71	68	98.05

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.152
O2	0.000	0.000	1.736
O3	0.000	1.516	-0.632
O4	1.313	-0.758	-0.632
O5	-1.313	-0.758	-0.632
H6	0.690	2.143	-0.331
H7	1.511	-1.669	-0.331
H8	-2.201	-0.474	-0.331

	P1	O2	O3	O4	O5	H6	H7	H8
P1		1.5844	1.7068	1.7068	1.7068	2.3025	2.3025	2.3025
O2	1.5844		2.8122	2.8122	2.8122	3.0564	3.0564	3.0564
O3	1.7068	2.8122		2.6257	2.6257	0.9799	3.5381	2.9824
O4	1.7068	2.8122	2.6257		2.6257	2.9824	0.9799	3.5381
O5	1.7068	2.8122	2.6257	2.6257		3.5381	2.9824	0.9799
H6	2.3025	3.0564	0.9799	2.9824	3.5381		3.8994	3.8994
H7	2.3025	3.0564	3.5381	0.9799	2.9824	3.8994		3.8994
H8	2.3025	3.0564	2.9824	3.5381	0.9799	3.8994	3.8994

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	O3	H6	115.278	P1	O4	H7	115.278
P1	O5	H8	115.278	O2	P1	O3	117.353
O2	P1	O4	117.353	O2	P1	O5	117.353
O3	P1	O4	100.564	O3	P1	O5	100.564
O4	P1	O5	100.564

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

using model chemistry: B3LYP/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	1.372
2	O	-0.589
3	O	-0.682
4	O	-0.682
5	O	-0.682
6	H	0.421
7	H	0.421
8	H	0.421

<r²>	126.879
(<r²>)^1/2	11.264

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

using model chemistry: B3LYP/6-31G

States and conformations

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