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	hartrees
Energy at 0K	-644.164329
Energy at 298.15K	-644.170417
HF Energy	-644.164329
Nuclear repulsion energy	280.193739

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3879	3702	8.22
2	A	1335	1274	320.47
3	A	1050	1003	130.43
4	A	850	811	21.98
5	A	471	450	49.63
6	A	339	324	134.51
7	E	3876	3699	147.76
7	E	3876	3699	147.75
8	E	1074	1025	79.44
8	E	1074	1025	79.44
9	E	929	886	367.70
9	E	929	886	367.69
10	E	458	437	99.59
10	E	458	437	99.59
11	E	386	368	40.63
11	E	386	368	40.63
12	E	179	171	85.23
12	E	179	171	85.23

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.119
O2	0.000	0.000	1.587
O3	0.000	1.430	-0.585
O4	1.238	-0.715	-0.585
O5	-1.238	-0.715	-0.585
H6	0.550	2.082	-0.145
H7	1.528	-1.518	-0.145
H8	-2.078	-0.565	-0.145

	P1	O2	O3	O4	O5	H6	H7	H8
P1		1.4684	1.5942	1.5942	1.5942	2.1698	2.1698	2.1698
O2	1.4684		2.6013	2.6013	2.6013	2.7640	2.7640	2.7640
O3	1.5942	2.6013		2.4770	2.4770	0.9602	3.3493	2.9142
O4	1.5942	2.6013	2.4770		2.4770	2.9142	0.9602	3.3493
O5	1.5942	2.6013	2.4770	2.4770		3.3493	2.9142	0.9602
H6	2.1698	2.7640	0.9602	2.9142	3.3493		3.7303	3.7303
H7	2.1698	2.7640	3.3493	0.9602	2.9142	3.7303		3.7303
H8	2.1698	2.7640	2.9142	3.3493	0.9602	3.7303	3.7303

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	O3	H6	113.990	P1	O4	H7	113.991
P1	O5	H8	113.990	O2	P1	O3	116.227
O2	P1	O4	116.227	O2	P1	O5	116.227
O3	P1	O4	101.950	O3	P1	O5	101.950
O4	P1	O5	101.950

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

using model chemistry: mPW1PW91/6-311G*

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	1.250
2	O	-0.590
3	O	-0.681
4	O	-0.681
5	O	-0.681
6	H	0.461
7	H	0.461
8	H	0.461

	x	y	z
x	4.308	0.000	-0.000
y	0.000	4.308	0.000
z	-0.000	0.000	4.133

<r²>	112.770
(<r²>)^1/2	10.619

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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