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	hartrees
Energy at 0K	-644.202413
Energy at 298.15K	-644.208557
HF Energy	-644.202413
Nuclear repulsion energy	281.299605

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3890	3716	32.38
2	A	1358	1297	300.75
3	A	1046	999	109.66
4	A	871	832	14.83
5	A	461	441	16.93
6	A	317	303	89.34
7	E	3886	3712	217.81
7	E	3886	3712	218.23
8	E	1061	1014	72.12
8	E	1061	1014	72.19
9	E	952	909	327.59
9	E	952	909	327.99
10	E	470	448	83.19
10	E	469	448	83.37
11	E	383	366	41.39
11	E	383	366	41.43
12	E	191	182	68.80
12	E	191	182	68.74

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.111
O2	0.000	0.000	1.575
O3	0.000	1.427	-0.585
O4	1.236	-0.714	-0.585
O5	-1.236	-0.714	-0.585
H6	0.498	2.077	-0.078
H7	1.550	-1.469	-0.078
H8	-2.047	-0.607	-0.078

	P1	O2	O3	O4	O5	H6	H7	H8
P1		1.4647	1.5874	1.5874	1.5874	2.1438	2.1438	2.1438
O2	1.4647		2.5888	2.5888	2.5888	2.7006	2.7006	2.7006
O3	1.5874	2.5888		2.4719	2.4719	0.9625	3.3239	2.9305
O4	1.5874	2.5888	2.4719		2.4719	2.9305	0.9625	3.3239
O5	1.5874	2.5888	2.4719	2.4719		3.3239	2.9305	0.9625
H6	2.1438	2.7006	0.9625	2.9305	3.3239		3.6988	3.6988
H7	2.1438	2.7006	3.3239	0.9625	2.9305	3.6988		3.6988
H8	2.1438	2.7006	2.9305	3.3239	0.9625	3.6988	3.6988

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	O3	H6	112.096	P1	O4	H7	112.096
P1	O5	H8	112.096	O2	P1	O3	115.970
O2	P1	O4	115.970	O2	P1	O5	115.970
O3	P1	O4	102.261	O3	P1	O5	102.261
O4	P1	O5	102.261

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

using model chemistry: M06-2X/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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Number	Element	Mulliken
1	P	0.809
2	O	-0.528
3	O	-0.364
4	O	-0.364
5	O	-0.364
6	H	0.270
7	H	0.270
8	H	0.270

	x	y	z
x	4.752	0.002	0.000
y	0.002	4.760	0.001
z	0.000	0.001	4.673

<r²>	111.837
(<r²>)^1/2	10.575

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

using model chemistry: M06-2X/cc-pVTZ

States and conformations

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