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	hartrees
Energy at 0K	-724.268345
Energy at 298.15K	-724.272313
Nuclear repulsion energy	287.334467

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3820	3655	156.13
2	A	1491	1426	297.81
3	A	1238	1185	186.51
4	A	1140	1091	85.50
5	A	881	843	260.53
6	A	795	761	181.78
7	A	534	510	40.93
8	A	518	496	23.97
9	A	500	479	39.10
10	A	408	390	39.35
11	A	363	347	2.48
12	A	284	272	80.91

Atom	x (Å)	y (Å)	z (Å)
O1	1.230	0.775	0.316
H2	1.992	0.186	0.234
S3	-0.085	0.018	-0.147
F4	-0.407	-0.744	1.214
O5	0.245	-0.994	-1.097
O6	-1.098	0.996	-0.321

	O1	H2	S3	F4	O5	O6
O1		0.9661	1.5864	2.4070	2.4692	2.4239
H2	0.9661		2.1181	2.7530	2.4932	3.2420
S3	1.5864	2.1181		1.5925	1.4270	1.4187
F4	2.4070	2.7530	1.5925		2.4137	2.4208
O5	2.4692	2.4932	1.4270	2.4137		2.5233
O6	2.4239	3.2420	1.4187	2.4208	2.5233

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	S3	F4	98.434	O1	S3	O5	109.937
O1	S3	O6	107.398	H2	O1	S3	109.759
F4	S3	O5	106.011	F4	S3	O6	106.877
O5	S3	O6	124.927

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

using model chemistry: mPW1PW91/6-311G**

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	-0.426
2	H	0.320
3	S	1.271
4	F	-0.292
5	O	-0.454
6	O	-0.419

	x	y	z	Total
	2.863	-0.397	0.769	2.991
CHELPG
AIM
ESP

	x	y	z
x	3.973	-0.370	0.055
y	-0.370	3.732	0.239
z	0.055	0.239	3.347

<r²>	99.890
(<r²>)^1/2	9.995

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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