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	hartrees
Energy at 0K	-644.022592
Energy at 298.15K	-644.028809
HF Energy	-644.022592
Nuclear repulsion energy	279.668224

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3893	3707	29.23
2	A	1337	1273	360.78
3	A	1036	987	120.36
4	A	858	817	16.21
5	A	458	437	37.24
6	A	352	336	89.41
7	E	3889	3703	224.92
7	E	3889	3703	224.75
8	E	1044	994	92.69
8	E	1044	994	92.92
9	E	942	897	341.12
9	E	942	897	341.41
10	E	460	438	103.68
10	E	460	438	103.61
11	E	390	372	48.54
11	E	390	372	48.42
12	E	218	208	65.13
12	E	218	208	65.24

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.113
O2	0.000	0.000	1.586
O3	0.000	1.435	-0.588
O4	1.243	-0.717	-0.588
O5	-1.243	-0.717	-0.588
H6	0.503	2.090	-0.087
H7	1.559	-1.481	-0.087
H8	-2.062	-0.609	-0.087

	P1	O2	O3	O4	O5	H6	H7	H8
P1		1.4730	1.5969	1.5969	1.5969	2.1590	2.1590	2.1590
O2	1.4730		2.6047	2.6047	2.6047	2.7238	2.7238	2.7238
O3	1.5969	2.6047		2.4853	2.4853	0.9661	3.3438	2.9463
O4	1.5969	2.6047	2.4853		2.4853	2.9463	0.9661	3.3438
O5	1.5969	2.6047	2.4853	2.4853		3.3438	2.9463	0.9661
H6	2.1590	2.7238	0.9661	2.9463	3.3438		3.7235	3.7235
H7	2.1590	2.7238	3.3438	0.9661	2.9463	3.7235		3.7235
H8	2.1590	2.7238	2.9463	3.3438	0.9661	3.7235	3.7235

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	O3	H6	112.441	P1	O4	H7	112.441
P1	O5	H8	112.441	O2	P1	O3	116.029
O2	P1	O4	116.029	O2	P1	O5	116.029
O3	P1	O4	102.189	O3	P1	O5	102.189
O4	P1	O5	102.189

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

using model chemistry: M06-2X/6-31+G**

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	1.736
2	O	-0.721
3	O	-0.744
4	O	-0.744
5	O	-0.744
6	H	0.406
7	H	0.406
8	H	0.406

	x	y	z
x	4.940	-0.000	0.001
y	-0.000	4.945	-0.001
z	0.001	-0.001	5.067

<r²>	113.392
(<r²>)^1/2	10.649

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

using model chemistry: M06-2X/6-31+G**

States and conformations

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