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	hartrees
Energy at 0K	-644.293460
Energy at 298.15K	-644.299332
HF Energy	-644.293460
Nuclear repulsion energy	276.950702

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3813	3681	17.59
2	A	1285	1240	322.14
3	A	1041	1005	71.59
4	A	811	783	20.72
5	A	440	425	27.91
6	A	310	299	98.36
7	E	3811	3679	166.91
7	E	3811	3679	166.91
8	E	1044	1008	65.15
8	E	1044	1008	65.12
9	E	903	872	336.67
9	E	903	872	336.65
10	E	437	422	76.84
10	E	437	422	76.83
11	E	361	349	45.79
11	E	361	349	45.79
12	E	163	157	74.21
12	E	163	157	74.19

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.120
O2	0.000	0.000	1.606
O3	0.000	1.448	-0.597
O4	1.254	-0.724	-0.597
O5	-1.254	-0.724	-0.597
H6	0.530	2.087	-0.102
H7	1.542	-1.502	-0.102
H8	-2.072	-0.585	-0.102

	P1	O2	O3	O4	O5	H6	H7	H8
P1		1.4860	1.6160	1.6160	1.6160	2.1643	2.1643	2.1643
O2	1.4860		2.6365	2.6365	2.6365	2.7482	2.7482	2.7482
O3	1.6160	2.6365		2.5081	2.5081	0.9662	3.3655	2.9445
O4	1.6160	2.6365	2.5081		2.5081	2.9445	0.9662	3.3655
O5	1.6160	2.6365	2.5081	2.5081		3.3655	2.9445	0.9662
H6	2.1643	2.7482	0.9662	2.9445	3.3655		3.7289	3.7289
H7	2.1643	2.7482	3.3655	0.9662	2.9445	3.7289		3.7289
H8	2.1643	2.7482	2.9445	3.3655	0.9662	3.7289	3.7289

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	O3	H6	111.397	P1	O4	H7	111.397
P1	O5	H8	111.397	O2	P1	O3	116.352
O2	P1	O4	116.352	O2	P1	O5	116.352
O3	P1	O4	101.797	O3	P1	O5	101.797
O4	P1	O5	101.797

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

using model chemistry: B3LYP/TZVP

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	0.740
2	O	-0.469
3	O	-0.404
4	O	-0.404
5	O	-0.404
6	H	0.314
7	H	0.314
8	H	0.314

	x	y	z
x	4.866	0.000	0.000
y	0.000	4.866	-0.000
z	0.000	-0.000	4.894

<r²>	115.255
(<r²>)^1/2	10.736

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

using model chemistry: B3LYP/TZVP

States and conformations

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