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	hartrees
Energy at 0K	-643.951147
Energy at 298.15K	-643.956858
HF Energy	-643.951147
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3681	3609	22.50
2	A	3681	3608	101.23
3	A	3680	3608	110.70
4	A	1284	1258	268.96
5	A	1067	1046	79.86
6	A	1067	1046	80.43
7	A	1058	1038	69.85
8	A	890	873	300.72
9	A	890	872	301.48
10	A	780	765	17.22
11	A	439	430	30.14
12	A	428	420	65.93
13	A	428	420	64.85
14	A	357	350	33.51
15	A	356	349	32.60
16	A	310	304	92.67
17	A	143	140	73.28
18	A	133	130	74.77

Atom	x (Å)	y (Å)	z (Å)
P1	-0.000	-0.000	0.123
O2	-0.002	-0.003	1.610
O3	1.227	-0.777	-0.603
O4	-1.287	-0.671	-0.606
O5	0.061	1.452	-0.600
H6	1.457	-1.570	-0.085
H7	-2.089	-0.476	-0.086
H8	0.633	2.047	-0.079

	P1	O2	O3	O4	O5	H6	H7	H8
P1		1.4869	1.6238	1.6238	1.6238	2.1523	2.1522	2.1522
O2	1.4869		2.6468	2.6467	2.6468	2.7306	2.7302	2.7310
O3	1.6238	2.6468		2.5165	2.5159	0.9752	3.3696	2.9325
O4	1.6238	2.6467	2.5165		2.5158	2.9343	0.9752	3.3693
O5	1.6238	2.6468	2.5159	2.5158		3.3692	2.9337	0.9752
H6	2.1523	2.7306	0.9752	2.9343	3.3692		3.7111	3.7096
H7	2.1522	2.7302	3.3696	0.9752	2.9337	3.7111		3.7113
H8	2.1522	2.7310	2.9325	3.3693	0.9752	3.7096	3.7113

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	O3	H6	111.597	P1	O4	H7	111.604
P1	O5	H8	111.610	O2	P1	O3	116.449
O2	P1	O4	116.445	O2	P1	O5	116.450
O3	P1	O4	101.684	O3	P1	O5	101.691
O4	P1	O5	101.665

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

using model chemistry: B97D3/6-31G*

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	1.032
2	O	-0.524
3	O	-0.605
4	O	-0.605
5	O	-0.605
6	H	0.436
7	H	0.436
8	H	0.436

	x	y	z	Total
	0.003	-0.002	0.040	0.040
CHELPG
AIM
ESP

	x	y	z
x	4.537	0.000	0.000
y	0.000	4.535	0.000
z	0.000	0.000	4.350

<r²>	114.950
(<r²>)^1/2	10.721

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

using model chemistry: B97D3/6-31G*

States and conformations

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