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	hartrees
Energy at 0K	-643.736967
Energy at 298.15K	-643.742226
HF Energy	-643.736967
Nuclear repulsion energy	265.351185

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3756	3756	1.83
2	A	1123	1123	204.80
3	A	1021	1021	108.63
4	A	737	737	37.80
5	A	407	407	69.98
6	A	243	243	283.52
7	E	3752	3752	210.52
7	E	3752	3752	210.57
8	E	1070	1070	68.71
8	E	1070	1070	68.75
9	E	834	834	282.40
9	E	834	834	282.10
10	E	383	383	110.94
10	E	383	383	111.22
11	E	313	313	17.21
11	E	313	313	17.04
12	E	107	107	101.71
12	E	107	107	101.59

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.147
O2	0.000	0.000	1.718
O3	0.000	1.497	-0.618
O4	1.297	-0.749	-0.618
O5	-1.297	-0.749	-0.618
H6	0.694	2.136	-0.369
H7	1.503	-1.669	-0.369
H8	-2.196	-0.467	-0.369

	P1	O2	O3	O4	O5	H6	H7	H8
P1		1.5712	1.6812	1.6812	1.6812	2.3039	2.3039	2.3039
O2	1.5712		2.7746	2.7746	2.7746	3.0652	3.0652	3.0652
O3	1.6812	2.7746		2.5930	2.5930	0.9754	3.5132	2.9571
O4	1.6812	2.7746	2.5930		2.5930	2.9571	0.9754	3.5132
O5	1.6812	2.7746	2.5930	2.5930		3.5132	2.9571	0.9754
H6	2.3039	3.0652	0.9754	2.9571	3.5132		3.8894	3.8894
H7	2.3039	3.0652	3.5132	0.9754	2.9571	3.8894		3.8894
H8	2.3039	3.0652	2.9571	3.5132	0.9754	3.8894	3.8894

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	O3	H6	117.808	P1	O4	H7	117.808
P1	O5	H8	117.808	O2	P1	O3	117.062
O2	P1	O4	117.062	O2	P1	O5	117.062
O3	P1	O4	100.924	O3	P1	O5	100.924
O4	P1	O5	100.924

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

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

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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Number	Element	Mulliken
1	P	1.491
2	O	-0.630
3	O	-0.736
4	O	-0.736
5	O	-0.736
6	H	0.449
7	H	0.449
8	H	0.449

	x	y	z
x	4.511	-0.000	-0.001
y	-0.000	4.511	-0.001
z	-0.001	-0.001	4.542

<r²>	124.541
(<r²>)^1/2	11.160

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

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

States and conformations

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