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	hartrees
Energy at 0K	-644.364539
Energy at 298.15K	-644.370538
HF Energy	-644.364539
Nuclear repulsion energy	280.831178

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3838	3695	21.56
2	A	3836	3692	180.36
3	A	3835	3692	179.82
4	A	1323	1273	301.85
5	A	1050	1011	59.95
6	A	1050	1010	60.43
7	A	1037	998	97.60
8	A	923	888	330.76
9	A	922	888	332.26
10	A	842	810	18.14
11	A	460	443	65.89
12	A	460	443	65.20
13	A	456	439	13.46
14	A	377	363	41.98
15	A	376	362	41.41
16	A	312	300	89.17
17	A	173	167	69.11
18	A	169	162	70.20

Atom	x (Å)	y (Å)	z (Å)
P1	-0.000	-0.000	0.114
O2	-0.000	-0.001	1.575
O3	0.474	1.344	-0.584
O4	0.927	-1.082	-0.585
O5	-1.401	-0.261	-0.585
H6	1.162	1.801	-0.091
H7	0.979	-1.907	-0.093
H8	-2.141	0.106	-0.092

	P1	O2	O3	O4	O5	H6	H7	H8
P1		1.4609	1.5870	1.5870	1.5870	2.1534	2.1533	2.1534
O2	1.4609		2.5873	2.5872	2.5873	2.7153	2.7151	2.7153
O3	1.5870	2.5873		2.4680	2.4681	0.9620	3.3263	2.9349
O4	1.5870	2.5872	2.4680		2.4681	2.9348	0.9621	3.3265
O5	1.5870	2.5873	2.4681	2.4681		3.3264	2.9349	0.9620
H6	2.1534	2.7153	0.9620	2.9348	3.3264		3.7126	3.7127
H7	2.1533	2.7151	3.3263	0.9621	2.9349	3.7126		3.7128
H8	2.1534	2.7153	2.9349	3.3265	0.9620	3.7127	3.7128

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	O3	H6	112.999	P1	O4	H7	112.997
P1	O5	H8	113.000	O2	P1	O3	116.120
O2	P1	O4	116.112	O2	P1	O5	116.117
O3	P1	O4	102.079	O3	P1	O5	102.085
O4	P1	O5	102.088

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

using model chemistry: B3LYP/Def2TZVPP

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	0.876
2	O	-0.530
3	O	-0.333
4	O	-0.333
5	O	-0.333
6	H	0.218
7	H	0.218
8	H	0.218

	x	y	z	Total
	0.000	-0.000	-0.452	0.452
CHELPG
AIM
ESP

	x	y	z
x	5.057	-0.000	0.000
y	-0.000	5.057	0.000
z	0.000	0.000	5.020

<r²>	112.288
(<r²>)^1/2	10.597

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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