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	hartrees
Energy at 0K	-640.647945
Energy at 298.15K
HF Energy	-640.647945
Nuclear repulsion energy	268.199481

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3537	3413	2.05
2	A	1230	1187	129.48
3	A	1033	996	101.64
4	A	761	734	32.43
5	A	419	405	48.40
6	A	180	174	256.52
7	E	3536	3412	74.70
7	E	3536	3412	74.70
8	E	1094	1056	61.76
8	E	1094	1056	61.76
9	E	876	845	259.25
9	E	875	845	259.23
10	E	399	385	85.08
10	E	399	385	85.08
11	E	316	305	2.10
11	E	316	305	2.10
12	E	94i	91i	86.15
12	E	94i	91i	86.15

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.149
O2	0.000	0.000	1.698
O3	0.000	1.480	-0.611
O4	1.282	-0.740	-0.611
O5	-1.282	-0.740	-0.611
H6	0.771	2.062	-0.378
H7	1.400	-1.698	-0.378
H8	-2.171	-0.363	-0.378

	P1	O2	O3	O4	O5	H6	H7	H8
P1		1.5490	1.6637	1.6637	1.6637	2.2631	2.2631	2.2631
O2	1.5490		2.7426	2.7426	2.7426	3.0255	3.0255	3.0255
O3	1.6637	2.7426		2.5634	2.5634	0.9932	3.4807	2.8573
O4	1.6637	2.7426	2.5634		2.5634	2.8573	0.9932	3.4807
O5	1.6637	2.7426	2.5634	2.5634		3.4807	2.8573	0.9932
H6	2.2631	3.0255	0.9932	2.8573	3.4807		3.8121	3.8121
H7	2.2631	3.0255	3.4807	0.9932	2.8573	3.8121		3.8121
H8	2.2631	3.0255	2.8573	3.4807	0.9932	3.8121	3.8121

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	O3	H6	114.440	P1	O4	H7	114.440
P1	O5	H8	114.441	O2	P1	O3	117.181
O2	P1	O4	117.181	O2	P1	O5	117.181
O3	P1	O4	100.778	O3	P1	O5	100.778
O4	P1	O5	100.778

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

using model chemistry: B3LYP/3-21G

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	1.491
2	O	-0.621
3	O	-0.685
4	O	-0.685
5	O	-0.685
6	H	0.395
7	H	0.395
8	H	0.395

<r²>	121.167
(<r²>)^1/2	11.008

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

using model chemistry: B3LYP/3-21G

States and conformations

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