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	hartrees
Energy at 0K	-643.749610
Energy at 298.15K	-643.755409
HF Energy	-643.749610
Nuclear repulsion energy	276.207749

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3832	3686	32.41
2	A	1304	1254	272.71
3	A	1062	1021	61.85
4	A	815	784	13.15
5	A	431	414	21.24
6	A	292	281	75.60
7	E	3829	3684	165.16
7	E	3829	3684	165.18
8	E	1060	1020	58.31
8	E	1060	1020	58.31
9	E	924	889	310.52
9	E	924	889	310.49
10	E	433	417	67.96
10	E	433	417	67.96
11	E	360	346	45.37
11	E	360	346	45.36
12	E	146	141	70.72
12	E	146	141	70.71

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.122
O2	0.000	0.000	1.612
O3	0.000	1.451	-0.606
O4	1.256	-0.725	-0.606
O5	-1.256	-0.725	-0.606
H6	0.499	2.074	-0.058
H7	1.546	-1.469	-0.058
H8	-2.046	-0.605	-0.058

	P1	O2	O3	O4	O5	H6	H7	H8
P1		1.4900	1.6231	1.6231	1.6231	2.1407	2.1407	2.1407
O2	1.4900		2.6503	2.6503	2.6503	2.7089	2.7089	2.7089
O3	1.6231	2.6503		2.5128	2.5128	0.9685	3.3494	2.9512
O4	1.6231	2.6503	2.5128		2.5128	2.9512	0.9685	3.3494
O5	1.6231	2.6503	2.5128	2.5128		3.3494	2.9512	0.9685
H6	2.1407	2.7089	0.9685	2.9512	3.3494		3.6946	3.6946
H7	2.1407	2.7089	3.3494	0.9685	2.9512	3.6946		3.6946
H8	2.1407	2.7089	2.9512	3.3494	0.9685	3.6946	3.6946

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	O3	H6	108.737	P1	O4	H7	108.737
P1	O5	H8	108.737	O2	P1	O3	116.644
O2	P1	O4	116.644	O2	P1	O5	116.644
O3	P1	O4	101.440	O3	P1	O5	101.440
O4	P1	O5	101.440

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

using model chemistry: HSEh1PBE/cc-pVDZ

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	0.854
2	O	-0.481
3	O	-0.313
4	O	-0.313
5	O	-0.313
6	H	0.189
7	H	0.189
8	H	0.189

<r²>	114.820
(<r²>)^1/2	10.715

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

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

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