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	hartrees
Energy at 0K	-226.567212
Energy at 298.15K	-226.570449
HF Energy	-226.567212
Nuclear repulsion energy	77.903593

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3594	3569	1.75
2	A	1328	1319	27.22
3	A	899	893	3.17
4	A	506	502	35.94
5	A	382	379	101.92
6	B	3588	3563	38.02
7	B	1335	1325	41.55
8	B	686	681	125.57
9	B	451	448	88.35

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.602
O2	0.000	1.171	-0.243
O3	0.000	-1.171	-0.243
H4	-0.952	1.244	-0.462
H5	0.952	-1.244	-0.462

	O1	O2	O3	H4	H5
O1		1.4441	1.4441	1.8937	1.8937
O2	1.4441		2.3415	0.9794	2.6049
O3	1.4441	2.3415		2.6049	0.9794
H4	1.8937	0.9794	2.6049		3.1330
H5	1.8937	2.6049	0.9794	3.1330

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	O2	H4	101.032		O1	O3	H5	101.032
O2	O1	O3	108.330

All results from a given calculation for H₂O₃ (Hydrogen trioxide)

using model chemistry: PBEPBEultrafine/cc-pVTZ

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	O	-0.060
2	O	-0.197
3	O	-0.197
4	H	0.227
5	H	0.227

	x	y	z	Total
	0.000	0.000	-0.948	0.948
CHELPG
AIM
ESP

	x	y	z
x	2.294	-0.470	0.000
y	-0.470	3.938	0.000
z	0.000	0.000	2.140

<r²>	41.091
(<r²>)^1/2	6.410

All results from a given calculation for H2O3 (Hydrogen trioxide)

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

All results from a given calculation for H₂O₃ (Hydrogen trioxide)