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	hartrees
Energy at 0K	-720.454512
Energy at 298.15K	-720.458396
Nuclear repulsion energy	285.736349

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3518	3375	94.31
2	A	1495	1434	236.03
3	A	1251	1200	169.45
4	A	1115	1070	61.43
5	A	924	887	319.17
6	A	841	807	102.36
7	A	521	500	40.53
8	A	507	487	31.08
9	A	494	474	39.01
10	A	397	381	35.30
11	A	354	339	0.09
12	A	248	238	129.10

Atom	x (Å)	y (Å)	z (Å)
O1	-1.197	-0.858	0.236
H2	-2.050	-0.350	0.157
S3	0.079	0.016	-0.143
F4	0.466	0.501	1.313
O5	-0.340	1.187	-0.871
O6	1.110	-0.881	-0.576

	O1	H2	S3	F4	O5	O6
O1		0.9961	1.5926	2.4029	2.4785	2.4461
H2	0.9961		2.1806	2.8966	2.5177	3.2869
S3	1.5926	2.1806		1.5832	1.4413	1.4334
F4	2.4029	2.8966	1.5832		2.4268	2.4276
O5	2.4785	2.5177	1.4413	2.4268		2.5434
O6	2.4461	3.2869	1.4334	2.4276	2.5434

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	S3	F4	98.334	O1	S3	O5	109.458
O1	S3	O6	107.754	H2	O1	S3	112.745
F4	S3	O5	106.625	F4	S3	O6	107.072
O5	S3	O6	124.448

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

using model chemistry: B3PW91/3-21G*

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	-0.577
2	H	0.421
3	S	1.274
4	F	-0.260
5	O	-0.446
6	O	-0.412

	x	y	z	Total
	-2.932	0.296	0.883	3.077
CHELPG
AIM
ESP

	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>	100.085
(<r²>)^1/2	10.004

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

using model chemistry: B3PW91/3-21G*

States and conformations

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