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	hartrees
Energy at 0K	-640.769823
Energy at 298.15K	-640.775729
HF Energy	-640.769823
Nuclear repulsion energy	279.800573

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3698	3505	1.01
2	A	1409	1335	252.33
3	A	982	931	167.57
4	A	878	832	45.76
5	A	482	457	40.34
6	A	289	274	191.39
7	E	3696	3503	128.91
7	E	3696	3503	128.92
8	E	1089	1032	111.90
8	E	1089	1032	111.99
9	E	905	858	343.29
9	E	905	858	343.16
10	E	467	443	106.85
10	E	467	443	106.82
11	E	381	362	24.92
11	E	381	362	24.91
12	E	140	133	107.27
12	E	140	133	107.26

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.109
O2	0.000	0.000	1.577
O3	1.242	0.717	-0.579
O4	0.000	-1.435	-0.579
O5	-1.242	0.717	-0.579
H6	2.103	0.638	-0.115
H7	-0.499	-2.141	-0.115
H8	-1.605	1.502	-0.115

	P1	O2	O3	O4	O5	H6	H7	H8
P1		1.4685	1.5910	1.5910	1.5910	2.2095	2.2095	2.2095
O2	1.4685		2.5900	2.5900	2.5900	2.7741	2.7741	2.7741
O3	1.5910	2.5900		2.4848	2.4848	0.9813	3.3788	2.9895
O4	1.5910	2.5900	2.4848		2.4848	2.9895	0.9813	3.3788
O5	1.5910	2.5900	2.4848	2.4848		3.3788	2.9895	0.9813
H6	2.2095	2.7741	0.9813	2.9895	3.3788		3.8072	3.8072
H7	2.2095	2.7741	3.3788	0.9813	2.9895	3.8072		3.8072
H8	2.2095	2.7741	2.9895	3.3788	0.9813	3.8072	3.8072

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	O3	H6	116.380	P1	O4	H7	116.380
P1	O5	H8	116.380	O2	P1	O3	115.620
O2	P1	O4	115.620	O2	P1	O5	115.620
O3	P1	O4	102.682	O3	P1	O5	102.682
O4	P1	O5	102.682

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

using model chemistry: wB97X-D/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	1.173
2	O	-0.527
3	O	-0.626
4	O	-0.626
5	O	-0.626
6	H	0.410
7	H	0.410
8	H	0.410

	x	y	z
x	3.562	-0.001	0.000
y	-0.001	3.563	0.000
z	0.000	0.000	3.116

<r²>	112.034
(<r²>)^1/2	10.585

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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