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	hartrees
Energy at 0K	-724.278745
Energy at 298.15K	-724.282515
HF Energy	-724.278745
Nuclear repulsion energy	284.120598

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3672	3616	109.69
2	A	1409	1387	242.81
3	A	1168	1150	149.71
4	A	1144	1126	71.20
5	A	799	787	228.01
6	A	728	717	155.77
7	A	504	496	23.34
8	A	488	481	6.74
9	A	472	465	23.80
10	A	383	377	23.86
11	A	341	336	0.59
12	A	259	255	65.78

Atom	x (Å)	y (Å)	z (Å)
O1	-1.299	-0.722	0.279
H2	-2.010	-0.062	0.210
S3	0.082	-0.010	-0.150
F4	0.482	0.612	1.278
O5	-0.184	1.112	-1.015
O6	1.028	-1.050	-0.427

	O1	H2	S3	F4	O5	O6
O1		0.9732	1.6115	2.4391	2.5067	2.4536
H2	0.9732		2.1237	2.7940	2.4937	3.2581
S3	1.6115	2.1237		1.6089	1.4415	1.4332
F4	2.4391	2.7940	1.6089		2.4398	2.4436
O5	2.5067	2.4937	1.4415	2.4398		2.5474
O6	2.4536	3.2581	1.4332	2.4436	2.5474

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	S3	F4	98.468	O1	S3	O5	110.262
O1	S3	O6	107.242	H2	O1	S3	107.933
F4	S3	O5	106.100	F4	S3	O6	106.744
O5	S3	O6	124.795

All results from a given calculation for HSO₃F (Fluorosulfonic acid)

using model chemistry: B97D3/aug-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	-0.389
2	H	0.169
3	S	2.057
4	F	-0.440
5	O	-0.712
6	O	-0.686

	x	y	z	Total
	-2.534	0.414	0.791	2.687
CHELPG
AIM
ESP

	x	y	z
x	5.387	-0.252	-0.116
y	-0.252	5.250	-0.172
z	-0.116	-0.172	4.866

<r²>	101.437
(<r²>)^1/2	10.072

All results from a given calculation for HSO3F (Fluorosulfonic acid)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for HSO₃F (Fluorosulfonic acid)