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	hartrees
Energy at 0K	-724.244527
Energy at 298.15K	-724.248282
Nuclear repulsion energy	280.905331

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3699	3588	129.94
2	A	1402	1360	239.66
3	A	1166	1131	166.37
4	A	1154	1120	79.39
5	A	831	806	248.45
6	A	767	744	128.25
7	A	494	479	32.98
8	A	481	467	20.68
9	A	463	449	32.05
10	A	379	368	31.43
11	A	334	324	0.90
12	A	258	250	66.64

Atom	x (Å)	y (Å)	z (Å)
O1	-1.200	-0.887	0.308
H2	-1.986	-0.313	0.218
S3	0.085	-0.003	-0.156
F4	0.403	0.700	1.281
O5	-0.348	1.072	-1.043
O6	1.173	-0.926	-0.421

	O1	H2	S3	F4	O5	O6
O1		0.9773	1.6276	2.4567	2.5271	2.4828
H2	0.9773		2.1278	2.8042	2.4882	3.2808
S3	1.6276	2.1278		1.6313	1.4591	1.4505
F4	2.4567	2.8042	1.6313		2.4703	2.4762
O5	2.5271	2.4882	1.4591	2.4703		2.5866
O6	2.4828	3.2808	1.4505	2.4762	2.5866

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	S3	F4	97.848	O1	S3	O5	109.793
O1	S3	O6	107.390	H2	O1	S3	106.878
F4	S3	O5	105.999	F4	S3	O6	106.779
O5	S3	O6	125.490

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

using model chemistry: B3LYP/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
1	O	-0.279
2	H	0.201
3	S	1.096
4	F	-0.265
5	O	-0.390
6	O	-0.362

	x	y	z	Total
	-2.607	0.125	0.605	2.679
CHELPG
AIM
ESP

	x	y	z
x	4.072	-0.340	-0.080
y	-0.340	3.710	-0.221
z	-0.080	-0.221	3.309

<r²>	103.070
(<r²>)^1/2	10.152

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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