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	hartrees
Energy at 0K	-719.852064
Energy at 298.15K	-719.855037
Nuclear repulsion energy	262.028749

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3263	3234	40.58
2	A	1219	1208	66.99
3	A	1085	1075	89.69
4	A	992	983	60.44
5	A	733	727	162.31
6	A	645	639	54.48
7	A	385	382	25.05
8	A	358	355	9.95
9	A	348	345	29.86
10	A	296	293	77.95
11	A	245	243	9.24
12	A	179	177	47.96

Atom	x (Å)	y (Å)	z (Å)
O1	1.212	0.554	-0.956
H2	2.048	0.121	-0.564
S3	-0.077	-0.159	0.005
F4	-0.619	1.295	0.744
O5	0.611	-1.045	1.111
O6	-1.228	-0.663	-0.931

	O1	H2	S3	F4	O5	O6
O1		1.0201	1.7587	2.6061	2.6814	2.7268
H2	1.0201		2.2178	3.1947	2.4962	3.3887
S3	1.7587	2.2178		1.7187	1.5751	1.5669
F4	2.6061	3.1947	1.7187		2.6690	2.6473
O5	2.6814	2.4962	1.5751	2.6690		2.7745
O6	2.7268	3.3887	1.5669	2.6473	2.7745

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	S3	F4	97.077	O1	S3	O5	106.958
O1	S3	O6	110.021	H2	O1	S3	102.636
F4	S3	O5	108.170	F4	S3	O6	107.265
O5	S3	O6	124.017

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

using model chemistry: PBEPBE/3-21G

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	-0.538
2	H	0.379
3	S	1.378
4	F	-0.252
5	O	-0.503
6	O	-0.464

	x	y	z	Total
	2.275	0.102	-0.050	2.278
CHELPG
AIM
ESP

	x	y	z
x	4.794	0.103	0.360
y	0.103	3.707	-0.295
z	0.360	-0.295	3.920

<r²>	115.917
(<r²>)^1/2	10.766

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

using model chemistry: PBEPBE/3-21G

States and conformations

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