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	hartrees
Energy at 0K	-644.203471
Energy at 298.15K	-644.209417
HF Energy	-644.203471
Nuclear repulsion energy	280.840193

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3843	3709	18.37
2	A	1342	1295	244.90
3	A	1053	1017	100.04
4	A	842	813	14.69
5	A	455	439	13.52
6	A	312	301	89.25
7	E	3841	3706	158.35
7	E	3841	3706	158.35
8	E	1066	1029	55.41
8	E	1066	1029	55.39
9	E	931	898	301.07
9	E	931	898	301.07
10	E	456	440	59.44
10	E	456	440	59.43
11	E	373	360	39.95
11	E	373	360	39.95
12	E	156	151	68.80
12	E	156	151	68.81

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.119
O2	0.000	0.000	1.582
O3	0.000	1.426	-0.591
O4	1.235	-0.713	-0.591
O5	-1.235	-0.713	-0.591
H6	0.505	2.072	-0.085
H7	1.542	-1.473	-0.085
H8	-2.047	-0.599	-0.085

	P1	O2	O3	O4	O5	H6	H7	H8
P1		1.4637	1.5924	1.5924	1.5924	2.1423	2.1423	2.1423
O2	1.4637		2.5990	2.5990	2.5990	2.7068	2.7068	2.7068
O3	1.5924	2.5990		2.4692	2.4692	0.9639	3.3223	2.9230
O4	1.5924	2.5990	2.4692		2.4692	2.9230	0.9639	3.3223
O5	1.5924	2.5990	2.4692	2.4692		3.3223	2.9230	0.9639
H6	2.1423	2.7068	0.9639	2.9230	3.3223		3.6939	3.6939
H7	2.1423	2.7068	3.3223	0.9639	2.9230	3.6939		3.6939
H8	2.1423	2.7068	2.9230	3.3223	0.9639	3.6939	3.6939

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	O3	H6	111.491	P1	O4	H7	111.491
P1	O5	H8	111.491	O2	P1	O3	116.457
O2	P1	O4	116.457	O2	P1	O5	116.457
O3	P1	O4	101.669	O3	P1	O5	101.669
O4	P1	O5	101.669

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

using model chemistry: B3LYP/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	0.365
2	O	-0.401
3	O	-0.321
4	O	-0.321
5	O	-0.321
6	H	0.333
7	H	0.333
8	H	0.333

<r²>	111.568
(<r²>)^1/2	10.563

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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