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	hartrees
Energy at 0K	-622.753188
Energy at 298.15K	-622.756422
HF Energy	-622.753188
Nuclear repulsion energy	193.396520

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4091	3708	209.18
2	A	1497	1357	260.28
3	A	1271	1152	123.34
4	A	1223	1108	104.09
5	A	948	859	189.95
6	A	625	567	57.62
7	A	512	464	29.56
8	A	485	440	29.26
9	A	331	300	113.40

Atom	x (Å)	y (Å)	z (Å)
S1	0.078	0.086	-0.384
O2	-1.241	-0.638	0.093
O3	0.103	1.342	0.288
O4	1.174	-0.845	0.274
H5	-1.541	-0.256	0.908

	S1	O2	O3	O4	H5
S1		1.5786	1.4241	1.5815	2.0998
O2	1.5786		2.4003	2.4302	0.9483
O3	1.4241	2.4003		2.4352	2.3751
O4	1.5815	2.4302	2.4352		2.8497
H5	2.0998	0.9483	2.3751	2.8497

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	O2	H5	109.875		O2	S1	O3	106.030
O2	S1	O4	100.536		O3	S1	O4	108.120

All results from a given calculation for HSO₃ (Hydroxysulfonyl radical)

using model chemistry: HF/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	S	1.112
2	O	-0.357
3	O	-0.519
4	O	-0.488
5	H	0.253

	x	y	z	Total
	-2.984	-0.338	-1.125	3.207
CHELPG
AIM
ESP

	x	y	z
x	4.295	-0.334	0.083
y	-0.334	4.160	0.049
z	0.083	0.049	2.791

<r²>	70.480
(<r²>)^1/2	8.395

All results from a given calculation for HSO3 (Hydroxysulfonyl radical)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for HSO₃ (Hydroxysulfonyl radical)