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	hartrees
Energy at 0K	-644.159251
Energy at 298.15K	-644.164993
HF Energy	-644.159251
Nuclear repulsion energy	275.007750

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3777	3663	24.44
2	A	1282	1244	265.19
3	A	1059	1027	57.63
4	A	795	771	14.38
5	A	426	413	19.70
6	A	290	281	75.76
7	E	3774	3661	146.25
7	E	3774	3661	146.26
8	E	1058	1027	56.55
8	E	1058	1027	56.54
9	E	903	876	305.06
9	E	903	876	305.04
10	E	427	415	62.84
10	E	427	415	62.84
11	E	355	344	44.57
11	E	355	344	44.57
12	E	144	140	70.01
12	E	144	140	70.00

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.125
O2	0.000	0.000	1.619
O3	0.000	1.456	-0.609
O4	1.261	-0.728	-0.609
O5	-1.261	-0.728	-0.609
H6	0.504	2.086	-0.067
H7	1.554	-1.479	-0.067
H8	-2.058	-0.607	-0.067

	P1	O2	O3	O4	O5	H6	H7	H8
P1		1.4943	1.6310	1.6310	1.6310	2.1543	2.1543	2.1543
O2	1.4943		2.6621	2.6621	2.6621	2.7290	2.7290	2.7290
O3	1.6310	2.6621		2.5227	2.5227	0.9714	3.3657	2.9642
O4	1.6310	2.6621	2.5227		2.5227	2.9642	0.9714	3.3657
O5	1.6310	2.6621	2.5227	2.5227		3.3657	2.9642	0.9714
H6	2.1543	2.7290	0.9714	2.9642	3.3657		3.7165	3.7165
H7	2.1543	2.7290	3.3657	0.9714	2.9642	3.7165		3.7165
H8	2.1543	2.7290	2.9642	3.3657	0.9714	3.7165	3.7165

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	O3	H6	109.106	P1	O4	H7	109.106
P1	O5	H8	109.106	O2	P1	O3	116.745
O2	P1	O4	116.745	O2	P1	O5	116.745
O3	P1	O4	101.316	O3	P1	O5	101.316
O4	P1	O5	101.316

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

using model chemistry: B3LYP/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	0.845
2	O	-0.474
3	O	-0.306
4	O	-0.306
5	O	-0.306
6	H	0.182
7	H	0.182
8	H	0.182

<r²>	115.733
(<r²>)^1/2	10.758

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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