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	hartrees
Energy at 0K	-724.015275
Energy at 298.15K	-724.009349
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3687	3541	120.52
2	A	1449	1392	254.46
3	A	1203	1156	171.29
4	A	1184	1137	88.80
5	A	859	825	270.99
6	A	796	764	112.22
7	A	513	493	33.56
8	A	497	478	20.69
9	A	481	462	30.64
10	A	387	372	34.75
11	A	341	327	0.63
12	A	258	248	83.29

Atom	x (Å)	y (Å)	z (Å)
O1	-1.229	-0.826	0.291
H2	-2.006	-0.239	0.202
S3	0.084	-0.002	-0.148
F4	0.441	0.642	1.275
O5	-0.298	1.096	-1.006
O6	1.114	-0.958	-0.447

	O1	H2	S3	F4	O5	O6
O1		0.9773	1.6116	2.4309	2.4986	2.4599
H2	0.9773		2.1322	2.8127	2.4814	3.2660
S3	1.6116	2.1322		1.6020	1.4445	1.4361
F4	2.4309	2.8127	1.6020		2.4402	2.4446
O5	2.4986	2.4814	1.4445	2.4402		2.5536
O6	2.4599	3.2660	1.4361	2.4446	2.5536

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	S3	F4	98.303	O1	S3	O5	109.566
O1	S3	O6	107.498	H2	O1	S3	108.394
F4	S3	O5	106.333	F4	S3	O6	107.025
O5	S3	O6	124.864

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

using model chemistry: G3B3

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	CHELPG	AIM	ESP
1	O	-0.589	-0.486	-1.136	-0.468
2	H	0.458	0.439	0.610	0.442
3	S	1.295	1.014	3.710	0.910
4	F	-0.277	-0.166	-0.637	-0.146
5	O	-0.460	-0.430	-1.281	-0.399
6	O	-0.427	-0.371	-1.266	-0.339

	x	y	z	Total
	-2.688	0.367	0.896	2.857
CHELPG	-2.671	0.347	0.878	2.833
AIM	0.470	-0.186	-0.188	0.540
ESP	-2.675	0.354	0.889	2.841

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	101.253
(<r²>)^1/2	10.062

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

using model chemistry: G3B3

States and conformations

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