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	hartrees
Energy at 0K	-644.146641
Energy at 298.15K	-644.152478
HF Energy	-644.146641
Nuclear repulsion energy	276.830168

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3868	3706	18.97
2	A	1284	1230	313.92
3	A	1064	1020	72.09
4	A	815	781	13.83
5	A	430	412	22.77
6	A	301	288	76.83
7	E	3866	3703	177.83
7	E	3866	3703	177.78
8	E	1063	1019	69.11
8	E	1063	1019	69.16
9	E	921	883	295.67
9	E	921	882	295.54
10	E	428	410	62.00
10	E	428	410	61.99
11	E	359	344	45.06
11	E	359	344	45.07
12	E	156	149	60.61
12	E	156	149	60.61

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.124
O2	0.000	0.000	1.614
O3	0.000	1.444	-0.604
O4	1.250	-0.722	-0.604
O5	-1.250	-0.722	-0.604
H6	0.508	2.082	-0.091
H7	1.549	-1.481	-0.091
H8	-2.057	-0.601	-0.091

	P1	O2	O3	O4	O5	H6	H7	H8
P1		1.4899	1.6173	1.6173	1.6173	2.1540	2.1540	2.1540
O2	1.4899		2.6470	2.6470	2.6470	2.7390	2.7390	2.7390
O3	1.6173	2.6470		2.5007	2.5007	0.9638	3.3493	2.9454
O4	1.6173	2.6470	2.5007		2.5007	2.9454	0.9638	3.3493
O5	1.6173	2.6470	2.5007	2.5007		3.3493	2.9454	0.9638
H6	2.1540	2.7390	0.9638	2.9454	3.3493		3.7120	3.7120
H7	2.1540	2.7390	3.3493	0.9638	2.9454	3.7120		3.7120
H8	2.1540	2.7390	2.9454	3.3493	0.9638	3.7120	3.7120

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	O3	H6	110.569	P1	O4	H7	110.569
P1	O5	H8	110.569	O2	P1	O3	116.783
O2	P1	O4	116.783	O2	P1	O5	116.783
O3	P1	O4	101.269	O3	P1	O5	101.269
O4	P1	O5	101.269

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

using model chemistry: B1B95/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	1.861
2	O	-0.709
3	O	-0.501
4	O	-0.501
5	O	-0.501
6	H	0.117
7	H	0.117
8	H	0.117

	x	y	z
x	5.732	-0.000	-0.000
y	-0.000	5.733	0.000
z	-0.000	0.000	5.759

<r²>	115.110
(<r²>)^1/2	10.729

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

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

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