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	hartrees
Energy at 0K	-624.362064
Energy at 298.15K	-624.364700
HF Energy	-624.362064
Nuclear repulsion energy	181.001200

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3656	3603	95.67
2	A	1182	1165	120.50
3	A	1053	1037	79.80
4	A	993	978	59.98
5	A	640	631	139.32
6	A	467	460	27.57
7	A	373	368	31.86
8	A	370	364	13.73
9	A	260	256	92.63

Atom	x (Å)	y (Å)	z (Å)
S1	0.150	0.065	-0.266
O2	-1.286	-0.773	0.117
O3	-0.012	1.478	0.199
O4	1.248	-0.820	0.205
H5	-2.001	-0.110	0.090

	S1	O2	O3	O4	H5
S1		1.7068	1.4967	1.4869	2.1875
O2	1.7068		2.5879	2.5365	0.9757
O3	1.4967	2.5879		2.6208	2.5472
O4	1.4869	2.5365	2.6208		3.3280
H5	2.1875	0.9757	2.5472	3.3280

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	O2	H5	106.040		O2	S1	O3	107.595
O2	S1	O4	104.955		O3	S1	O4	122.899

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

using model chemistry: B97D3/TZVP

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	0.672
2	O	-0.364
3	O	-0.320
4	O	-0.284
5	H	0.296

	x	y	z	Total
	-2.300	0.427	-1.103	2.586
CHELPG
AIM
ESP

	x	y	z
x	5.446	-0.347	0.064
y	-0.347	5.381	0.025
z	0.064	0.025	2.812

<r²>	78.106
(<r²>)^1/2	8.838

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

using model chemistry: B97D3/TZVP

States and conformations

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