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	hartrees
Energy at 0K	-644.097790
Energy at 298.15K	-644.103611
HF Energy	-644.097790
Nuclear repulsion energy	276.965918

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3842	3693	30.11
2	A	1313	1262	271.72
3	A	1049	1009	70.25
4	A	824	792	13.22
5	A	435	418	24.69
6	A	298	287	79.02
7	E	3839	3690	169.71
7	E	3839	3690	169.68
8	E	1051	1010	61.57
8	E	1051	1010	61.58
9	E	929	893	312.53
9	E	929	893	312.44
10	E	436	419	70.16
10	E	436	419	70.15
11	E	362	348	42.34
11	E	362	348	42.35
12	E	147	141	70.32
12	E	147	141	70.32

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.123
O2	0.000	0.000	1.609
O3	0.000	1.446	-0.604
O4	1.252	-0.723	-0.604
O5	-1.252	-0.723	-0.604
H6	0.514	2.067	-0.070
H7	1.533	-1.479	-0.070
H8	-2.047	-0.589	-0.070

	P1	O2	O3	O4	O5	H6	H7	H8
P1		1.4861	1.6182	1.6182	1.6182	2.1390	2.1390	2.1390
O2	1.4861		2.6432	2.6432	2.6432	2.7123	2.7123	2.7123
O3	1.6182	2.6432		2.5044	2.5044	0.9670	3.3451	2.9353
O4	1.6182	2.6432	2.5044		2.5044	2.9353	0.9670	3.3451
O5	1.6182	2.6432	2.5044	2.5044		3.3451	2.9353	0.9670
H6	2.1390	2.7123	0.9670	2.9353	3.3451		3.6897	3.6897
H7	2.1390	2.7123	3.3451	0.9670	2.9353	3.6897		3.6897
H8	2.1390	2.7123	2.9353	3.3451	0.9670	3.6897	3.6897

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	O3	H6	109.047	P1	O4	H7	109.047
P1	O5	H8	109.047	O2	P1	O3	116.681
O2	P1	O4	116.681	O2	P1	O5	116.681
O3	P1	O4	101.394	O3	P1	O5	101.394
O4	P1	O5	101.394

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

using model chemistry: B1B95/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	0.841
2	O	-0.477
3	O	-0.310
4	O	-0.310
5	O	-0.310
6	H	0.189
7	H	0.189
8	H	0.189

	x	y	z
x	4.277	0.000	-0.000
y	0.000	4.278	0.000
z	-0.000	0.000	4.182

<r²>	114.229
(<r²>)^1/2	10.688

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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