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	hartrees
Energy at 0K	-644.078666
Energy at 298.15K	-644.084929
HF Energy	-644.078666
Nuclear repulsion energy	276.955981

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3860	3860	26.17
2	A	1300	1300	333.86
3	A	1083	1083	73.03
4	A	837	837	12.31
5	A	450	450	40.01
6	A	353	353	55.09
7	E	3856	3856	200.64
7	E	3856	3856	200.68
8	E	1081	1081	71.15
8	E	1081	1081	71.10
9	E	944	944	302.38
9	E	944	944	302.33
10	E	441	441	84.05
10	E	441	441	83.95
11	E	394	394	55.87
11	E	394	394	55.87
12	E	232	232	40.35
12	E	232	232	40.41

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.120
O2	0.000	0.000	1.608
O3	0.000	1.446	-0.602
O4	1.252	-0.723	-0.602
O5	-1.252	-0.723	-0.602
H6	0.491	2.090	-0.074
H7	1.565	-1.470	-0.074
H8	-2.055	-0.620	-0.074

	P1	O2	O3	O4	O5	H6	H7	H8
P1		1.4881	1.6160	1.6160	1.6160	2.1555	2.1555	2.1555
O2	1.4881		2.6409	2.6409	2.6409	2.7275	2.7275	2.7275
O3	1.6160	2.6409		2.5043	2.5043	0.9661	3.3507	2.9615
O4	1.6160	2.6409	2.5043		2.5043	2.9615	0.9661	3.3507
O5	1.6160	2.6409	2.5043	2.5043		3.3507	2.9615	0.9661
H6	2.1555	2.7275	0.9661	2.9615	3.3507		3.7182	3.7182
H7	2.1555	2.7275	3.3507	0.9661	2.9615	3.7182		3.7182
H8	2.1555	2.7275	2.9615	3.3507	0.9661	3.7182	3.7182

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	O3	H6	110.649	P1	O4	H7	110.649
P1	O5	H8	110.649	O2	P1	O3	116.530
O2	P1	O4	116.530	O2	P1	O5	116.530
O3	P1	O4	101.580	O3	P1	O5	101.580
O4	P1	O5	101.580

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

using model chemistry: M06-2X/aug-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	1.878
2	O	-0.712
3	O	-0.518
4	O	-0.518
5	O	-0.518
6	H	0.130
7	H	0.130
8	H	0.130

	x	y	z
x	5.561	0.000	0.001
y	0.000	5.567	-0.001
z	0.001	-0.001	5.558

<r²>	115.149
(<r²>)^1/2	10.731

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

using model chemistry: M06-2X/aug-cc-pVDZ

States and conformations

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