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	hartrees
Energy at 0K	-723.847435
Energy at 298.15K	-723.850274
Nuclear repulsion energy	259.600951

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3586	3395	123.31
2	A	1191	1127	72.07
3	A	1025	970	66.32
4	A	918	869	117.96
5	A	728	689	174.00
6	A	667	631	63.55
7	A	365	345	33.61
8	A	344	326	31.00
9	A	341	323	33.06
10	A	279	264	55.84
11	A	236	223	2.86
12	A	160	151	88.42

Atom	x (Å)	y (Å)	z (Å)
O1	-1.149	-1.132	-0.293
H2	-2.026	-0.679	-0.290
S3	0.119	0.072	-0.131
F4	0.061	0.208	1.613
O5	-0.388	1.469	-0.708
O6	1.485	-0.629	-0.515

	O1	H2	S3	F4	O5	O6
O1		0.9870	1.7562	2.6256	2.7417	2.6909
H2	0.9870		2.2781	2.9600	2.7334	3.5185
S3	1.7562	2.2781		1.7499	1.5942	1.5827
F4	2.6256	2.9600	1.7499		2.6785	2.6935
O5	2.7417	2.7334	1.5942	2.6785		2.8192
O6	2.6909	3.5185	1.5827	2.6935	2.8192

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	S3	F4	96.984	O1	S3	O5	109.739
O1	S3	O6	107.287	H2	O1	S3	109.053
F4	S3	O5	106.353	F4	S3	O6	107.744
O5	S3	O6	125.099

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

using model chemistry: mPW1PW91/6-31G

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	-0.613
2	H	0.441
3	S	1.476
4	F	-0.321
5	O	-0.508
6	O	-0.475

	x	y	z	Total
	-2.893	-0.167	-0.147	2.902
CHELPG
AIM
ESP

	x	y	z
x	5.301	-0.277	-0.113
y	-0.277	4.857	-0.168
z	-0.113	-0.168	3.959

<r²>	118.630
(<r²>)^1/2	10.892

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

using model chemistry: mPW1PW91/6-31G

States and conformations

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