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	hartrees
Energy at 0K	-644.322581
Energy at 298.15K	-644.328607
HF Energy	-644.322581
Nuclear repulsion energy	279.163060

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3801	3680	17.75
2	A	1310	1268	274.32
3	A	1045	1012	80.59
4	A	825	799	17.18
5	A	447	433	21.33
6	A	327	317	79.40
7	E	3799	3679	150.16
7	E	3799	3679	150.15
8	E	1052	1019	57.06
8	E	1052	1019	57.09
9	E	915	886	311.85
9	E	915	886	311.77
10	E	444	430	58.11
10	E	444	430	58.10
11	E	375	364	45.90
11	E	375	364	45.90
12	E	183	177	59.01
12	E	183	177	59.02

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.118
O2	0.000	0.000	1.588
O3	0.000	1.427	-0.592
O4	1.235	-0.713	-0.592
O5	-1.235	-0.713	-0.592
H6	0.502	2.082	-0.094
H7	1.552	-1.476	-0.094
H8	-2.054	-0.606	-0.094

	P1	O2	O3	O4	O5	H6	H7	H8
P1		1.4694	1.5935	1.5935	1.5935	2.1518	2.1518	2.1518
O2	1.4694		2.6048	2.6048	2.6048	2.7226	2.7226	2.7226
O3	1.5935	2.6048		2.4709	2.4709	0.9640	3.3286	2.9320
O4	1.5935	2.6048	2.4709		2.4709	2.9320	0.9640	3.3286
O5	1.5935	2.6048	2.4709	2.4709		3.3286	2.9320	0.9640
H6	2.1518	2.7226	0.9640	2.9320	3.3286		3.7089	3.7089
H7	2.1518	2.7226	3.3286	0.9640	2.9320	3.7089		3.7089
H8	2.1518	2.7226	2.9320	3.3286	0.9640	3.7089	3.7089

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	O3	H6	112.218	P1	O4	H7	112.218
P1	O5	H8	112.218	O2	P1	O3	116.459
O2	P1	O4	116.459	O2	P1	O5	116.459
O3	P1	O4	101.666	O3	P1	O5	101.666
O4	P1	O5	101.666

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

using model chemistry: TPSSh/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	0.795
2	O	-0.501
3	O	-0.323
4	O	-0.323
5	O	-0.323
6	H	0.225
7	H	0.225
8	H	0.225

	x	y	z
x	5.050	0.000	-0.000
y	0.000	5.051	0.000
z	-0.000	0.000	4.958

<r²>	113.047
(<r²>)^1/2	10.632

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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