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	hartrees
Energy at 0K	-644.334739
Energy at 298.15K	-644.340746
HF Energy	-644.334739
Nuclear repulsion energy	279.477807

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3829	3702	20.93
2	A	1317	1273	282.53
3	A	1050	1015	89.87
4	A	831	803	17.36
5	A	451	436	16.20
6	A	312	302	86.97
7	E	3827	3699	170.97
7	E	3827	3699	170.97
8	E	1057	1022	59.62
8	E	1057	1022	59.58
9	E	919	888	317.91
9	E	919	888	317.90
10	E	453	438	64.23
10	E	453	438	64.23
11	E	374	361	42.59
11	E	374	361	42.60
12	E	175	170	65.67
12	E	175	170	65.67

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.117
O2	0.000	0.000	1.588
O3	0.000	1.435	-0.592
O4	1.243	-0.717	-0.592
O5	-1.243	-0.717	-0.592
H6	0.503	2.082	-0.085
H7	1.552	-1.477	-0.085
H8	-2.055	-0.605	-0.085

	P1	O2	O3	O4	O5	H6	H7	H8
P1		1.4718	1.6001	1.6001	1.6001	2.1519	2.1519	2.1519
O2	1.4718		2.6099	2.6099	2.6099	2.7187	2.7187	2.7187
O3	1.6001	2.6099		2.4852	2.4852	0.9639	3.3382	2.9398
O4	1.6001	2.6099	2.4852		2.4852	2.9398	0.9639	3.3382
O5	1.6001	2.6099	2.4852	2.4852		3.3382	2.9398	0.9639
H6	2.1519	2.7187	0.9639	2.9398	3.3382		3.7108	3.7108
H7	2.1519	2.7187	3.3382	0.9639	2.9398	3.7108		3.7108
H8	2.1519	2.7187	2.9398	3.3382	0.9639	3.7108	3.7108

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	O3	H6	111.712	P1	O4	H7	111.712
P1	O5	H8	111.712	O2	P1	O3	116.273
O2	P1	O4	116.273	O2	P1	O5	116.273
O3	P1	O4	101.894	O3	P1	O5	101.894
O4	P1	O5	101.894

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

using model chemistry: B3LYP/cc-pVTZ

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	0.860
2	O	-0.519
3	O	-0.333
4	O	-0.333
5	O	-0.333
6	H	0.220
7	H	0.220
8	H	0.220

	x	y	z
x	4.957	0.000	0.000
y	0.000	4.956	-0.000
z	0.000	-0.000	4.841

<r²>	113.051
(<r²>)^1/2	10.633

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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