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	hartrees
Energy at 0K	-644.134579
Energy at 298.15K	-644.140385
HF Energy	-644.134579
Nuclear repulsion energy	276.237552

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3864	3703	20.06
2	A	1280	1226	316.80
3	A	1074	1029	64.17
4	A	808	774	13.63
5	A	427	409	18.62
6	A	292	280	75.35
7	E	3862	3701	172.90
7	E	3862	3701	172.89
8	E	1071	1026	66.95
8	E	1071	1026	66.95
9	E	916	878	293.42
9	E	916	878	293.37
10	E	428	410	60.37
10	E	428	410	60.37
11	E	357	342	47.05
11	E	357	342	47.05
12	E	152	146	61.76
12	E	152	146	61.76

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.123
O2	0.000	0.000	1.616
O3	0.000	1.448	-0.606
O4	1.254	-0.724	-0.606
O5	-1.254	-0.724	-0.606
H6	0.495	2.088	-0.080
H7	1.560	-1.472	-0.080
H8	-2.055	-0.615	-0.080

	P1	O2	O3	O4	O5	H6	H7	H8
P1		1.4927	1.6212	1.6212	1.6212	2.1550	2.1550	2.1550
O2	1.4927		2.6521	2.6521	2.6521	2.7349	2.7349	2.7349
O3	1.6212	2.6521		2.5080	2.5080	0.9645	3.3525	2.9593
O4	1.6212	2.6521	2.5080		2.5080	2.9593	0.9645	3.3525
O5	1.6212	2.6521	2.5080	2.5080		3.3525	2.9593	0.9645
H6	2.1550	2.7349	0.9645	2.9593	3.3525		3.7159	3.7159
H7	2.1550	2.7349	3.3525	0.9645	2.9593	3.7159		3.7159
H8	2.1550	2.7349	2.9593	3.3525	0.9645	3.7159	3.7159

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	O3	H6	110.308	P1	O4	H7	110.308
P1	O5	H8	110.308	O2	P1	O3	116.730
O2	P1	O4	116.730	O2	P1	O5	116.730
O3	P1	O4	101.335	O3	P1	O5	101.335
O4	P1	O5	101.335

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

using model chemistry: mPW1PW91/aug-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	1.962
2	O	-0.736
3	O	-0.546
4	O	-0.546
5	O	-0.546
6	H	0.137
7	H	0.137
8	H	0.137

	x	y	z
x	5.753	0.000	-0.000
y	0.000	5.753	-0.000
z	-0.000	-0.000	5.781

<r²>	115.567
(<r²>)^1/2	10.750

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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