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	hartrees
Energy at 0K	-641.755983
Energy at 298.15K	-641.761568
HF Energy	-641.755983
Nuclear repulsion energy	275.990847

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3694	3654	28.92
2	A	1282	1268	230.19
3	A	1011	999	65.66
4	A	804	795	12.10
5	A	415	411	18.49
6	A	280	277	74.30
7	E	3692	3651	156.35
7	E	3692	3651	156.34
8	E	1018	1006	53.45
8	E	1018	1006	53.45
9	E	907	897	298.25
9	E	907	897	298.24
10	E	414	409	55.89
10	E	414	409	55.90
11	E	350	346	49.39
11	E	350	346	49.38
12	E	119	118	69.49
12	E	119	118	69.48

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.122
O2	0.000	0.000	1.617
O3	0.000	1.448	-0.610
O4	1.254	-0.724	-0.610
O5	-1.254	-0.724	-0.610
H6	0.504	2.071	-0.045
H7	1.541	-1.472	-0.045
H8	-2.046	-0.599	-0.045

	P1	O2	O3	O4	O5	H6	H7	H8
P1		1.4957	1.6220	1.6220	1.6220	2.1380	2.1380	2.1380
O2	1.4957		2.6563	2.6563	2.6563	2.7032	2.7032	2.7032
O3	1.6220	2.6563		2.5076	2.5076	0.9805	3.3497	2.9482
O4	1.6220	2.6563	2.5076		2.5076	2.9482	0.9805	3.3497
O5	1.6220	2.6563	2.5076	2.5076		3.3497	2.9482	0.9805
H6	2.1380	2.7032	0.9805	2.9482	3.3497		3.6919	3.6919
H7	2.1380	2.7032	3.3497	0.9805	2.9482	3.6919		3.6919
H8	2.1380	2.7032	2.9482	3.3497	0.9805	3.6919	3.6919

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	O3	H6	107.920	P1	O4	H7	107.920
P1	O5	H8	107.920	O2	P1	O3	116.802
O2	P1	O4	116.802	O2	P1	O5	116.802
O3	P1	O4	101.246	O3	P1	O5	101.246
O4	P1	O5	101.246

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

using model chemistry: LSDA/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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Number	Element	Mulliken
1	P	0.583
2	O	-0.402
3	O	-0.266
4	O	-0.266
5	O	-0.266
6	H	0.205
7	H	0.205
8	H	0.205

	x	y	z
x	4.545	0.000	-0.000
y	0.000	4.545	0.000
z	-0.000	0.000	4.394

<r²>	114.742
(<r²>)^1/2	10.712

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

using model chemistry: LSDA/cc-pVDZ

States and conformations

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