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	hartrees
Energy at 0K	-722.046809
Energy at 298.15K	-722.051049
Nuclear repulsion energy	290.122774

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4054	3681	235.07
2	A	1546	1404	379.29
3	A	1306	1186	254.12
4	A	1266	1149	98.55
5	A	985	894	269.73
6	A	913	829	188.57
7	A	587	533	69.60
8	A	578	525	60.62
9	A	542	492	45.26
10	A	439	398	31.94
11	A	398	361	0.97
12	A	307	279	86.12

Atom	x (Å)	y (Å)	z (Å)
O1	-1.165	-0.882	0.183
H2	-1.962	-0.360	0.127
S3	0.085	0.007	-0.141
F4	0.341	0.570	1.299
O5	-0.312	1.117	-0.932
O6	1.167	-0.846	-0.446

	O1	H2	S3	F4	O5	O6
O1		0.9545	1.5681	2.3710	2.4428	2.4159
H2	0.9545		2.0972	2.7463	2.4549	3.2184
S3	1.5681	2.0972		1.5675	1.4191	1.4112
F4	2.3710	2.7463	1.5675		2.3878	2.3941
O5	2.4428	2.4549	1.4191	2.3878		2.5055
O6	2.4159	3.2184	1.4112	2.3941	2.5055

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	S3	F4	98.254	O1	S3	O5	109.619
O1	S3	O6	108.251	H2	O1	S3	110.090
F4	S3	O5	106.055	F4	S3	O6	106.857
O5	S3	O6	124.558

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

using model chemistry: HF/cc-pVDZ

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	CHELPG
1	O	-0.370	-0.567
2	H	0.221	0.457
3	S	1.526	1.453
4	F	-0.345	-0.258
5	O	-0.533	-0.572
6	O	-0.500	-0.512

	x	y	z	Total
	-3.002	-0.011	0.858	3.122
CHELPG
AIM
ESP

	x	y	z
x	3.408	-0.287	-0.050
y	-0.287	3.163	-0.151
z	-0.050	-0.151	2.786

<r²>	98.338
(<r²>)^1/2	9.917

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

using model chemistry: HF/cc-pVDZ

States and conformations

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