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	hartrees
Energy at 0K	-644.261780
Energy at 298.15K	-644.267832
HF Energy	-644.261780
Nuclear repulsion energy	281.308488

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3884	3717	24.17
2	A	1348	1291	282.96
3	A	1041	996	99.13
4	A	859	822	15.23
5	A	455	435	18.00
6	A	316	302	85.96
7	E	3881	3715	184.48
7	E	3881	3715	184.49
8	E	1055	1010	68.09
8	E	1055	1010	68.16
9	E	942	902	315.56
9	E	942	902	315.38
10	E	458	438	69.05
10	E	458	438	69.06
11	E	379	363	42.08
11	E	379	363	42.08
12	E	176	168	65.16
12	E	176	168	65.15

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.114
O2	0.000	0.000	1.579
O3	0.000	1.425	-0.588
O4	1.234	-0.713	-0.588
O5	-1.234	-0.713	-0.588
H6	0.502	2.067	-0.080
H7	1.539	-1.468	-0.080
H8	-2.041	-0.599	-0.080

	P1	O2	O3	O4	O5	H6	H7	H8
P1		1.4648	1.5886	1.5886	1.5886	2.1357	2.1357	2.1357
O2	1.4648		2.5932	2.5932	2.5932	2.6971	2.6971	2.6971
O3	1.5886	2.5932		2.4686	2.4686	0.9601	3.3163	2.9188
O4	1.5886	2.5932	2.4686		2.4686	2.9188	0.9601	3.3163
O5	1.5886	2.5932	2.4686	2.4686		3.3163	2.9188	0.9601
H6	2.1357	2.6971	0.9601	2.9188	3.3163		3.6839	3.6839
H7	2.1357	2.6971	3.3163	0.9601	2.9188	3.6839		3.6839
H8	2.1357	2.6971	2.9188	3.3163	0.9601	3.6839	3.6839

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	O3	H6	111.457	P1	O4	H7	111.457
P1	O5	H8	111.457	O2	P1	O3	116.213
O2	P1	O4	116.213	O2	P1	O5	116.213
O3	P1	O4	101.966	O3	P1	O5	101.966
O4	P1	O5	101.966

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

using model chemistry: B1B95/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	0.756
2	O	-0.501
3	O	-0.317
4	O	-0.317
5	O	-0.317
6	H	0.232
7	H	0.232
8	H	0.232

	x	y	z
x	4.852	0.000	-0.000
y	0.000	4.853	0.001
z	-0.000	0.001	4.766

<r²>	111.577
(<r²>)^1/2	10.563

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

using model chemistry: B1B95/cc-pVTZ

States and conformations

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