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	hartrees
Energy at 0K	-724.432683
Energy at 298.15K	-724.436578
HF Energy	-724.432683
Nuclear repulsion energy	286.511351

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3721	3603	122.21
2	A	1458	1412	253.83
3	A	1214	1176	162.98
4	A	1156	1120	75.91
5	A	855	828	246.80
6	A	786	761	147.29
7	A	521	505	31.38
8	A	507	491	14.50
9	A	487	471	27.81
10	A	397	385	28.27
11	A	353	342	0.60
12	A	269	261	69.57

Atom	x (Å)	y (Å)	z (Å)
O1	-1.253	-0.804	0.190
H2	-1.994	-0.173	0.185
S3	0.080	0.009	-0.148
F4	0.446	0.486	1.328
O5	-0.234	1.203	-0.884
O6	1.075	-0.944	-0.526

	O1	H2	S3	F4	O5	O6
O1		0.9724	1.5981	2.4182	2.4940	2.4400
H2	0.9724		2.1083	2.7734	2.4766	3.2429
S3	1.5981	2.1083		1.5936	1.4372	1.4287
F4	2.4182	2.7734	1.5936		2.4225	2.4244
O5	2.4940	2.4766	1.4372	2.4225		2.5400
O6	2.4400	3.2429	1.4287	2.4244	2.5400

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	S3	F4	98.517	O1	S3	O5	110.396
O1	S3	O6	107.305	H2	O1	S3	107.709
F4	S3	O5	106.014	F4	S3	O6	106.547
O5	S3	O6	124.818

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

using model chemistry: TPSSh/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	O	-0.274
2	H	0.240
3	S	0.986
4	F	-0.198
5	O	-0.389
6	O	-0.364

	x	y	z	Total
	-2.655	0.195	0.913	2.814
CHELPG
AIM
ESP

	x	y	z
x	4.498	-0.298	-0.120
y	-0.298	4.316	-0.166
z	-0.120	-0.166	3.832

<r²>	99.834
(<r²>)^1/2	9.992

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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