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	hartrees
Energy at 0K	-644.066187
Energy at 298.15K	-644.072119
HF Energy	-644.066187
Nuclear repulsion energy	279.712976

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3826	3632	21.37
2	A	1355	1286	297.73
3	A	1064	1010	110.10
4	A	845	802	14.30
5	A	459	436	33.43
6	A	318	302	102.16
7	E	3823	3629	165.16
7	E	3823	3629	165.14
8	E	1074	1020	91.74
8	E	1074	1020	91.73
9	E	951	902	329.81
9	E	951	902	329.69
10	E	452	429	86.30
10	E	452	429	86.31
11	E	374	355	34.89
11	E	374	355	34.89
12	E	155	148	78.73
12	E	155	148	78.73

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.117
O2	0.000	0.000	1.588
O3	0.000	1.434	-0.592
O4	1.242	-0.717	-0.592
O5	-1.242	-0.717	-0.592
H6	0.533	2.064	-0.087
H7	1.521	-1.493	-0.087
H8	-2.054	-0.570	-0.087

	P1	O2	O3	O4	O5	H6	H7	H8
P1		1.4706	1.5991	1.5991	1.5991	2.1411	2.1411	2.1411
O2	1.4706		2.6085	2.6085	2.6085	2.7107	2.7107	2.7107
O3	1.5991	2.6085		2.4830	2.4830	0.9672	3.3368	2.9132
O4	1.5991	2.6085	2.4830		2.4830	2.9132	0.9672	3.3368
O5	1.5991	2.6085	2.4830	2.4830		3.3368	2.9132	0.9672
H6	2.1411	2.7107	0.9672	2.9132	3.3368		3.6916	3.6916
H7	2.1411	2.7107	3.3368	0.9672	2.9132	3.6916		3.6916
H8	2.1411	2.7107	2.9132	3.3368	0.9672	3.6916	3.6916

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	O3	H6	110.668	P1	O4	H7	110.668
P1	O5	H8	110.668	O2	P1	O3	116.303
O2	P1	O4	116.303	O2	P1	O5	116.303
O3	P1	O4	101.857	O3	P1	O5	101.857
O4	P1	O5	101.857

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

using model chemistry: B1B95/6-31G*

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	1.083
2	O	-0.555
3	O	-0.633
4	O	-0.633
5	O	-0.633
6	H	0.457
7	H	0.457
8	H	0.457

	x	y	z
x	4.219	-0.000	-0.000
y	-0.000	4.220	0.000
z	-0.000	0.000	4.053

<r²>	112.480
(<r²>)^1/2	10.606

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

using model chemistry: B1B95/6-31G*

States and conformations

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