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	hartrees
Energy at 0K	-724.179655
Energy at 298.15K	-724.183563
Nuclear repulsion energy	286.948633

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3751	3561	141.70
2	A	1499	1423	276.33
3	A	1250	1187	186.79
4	A	1183	1123	92.49
5	A	905	859	279.46
6	A	840	797	118.24
7	A	529	503	39.65
8	A	515	489	26.49
9	A	493	468	32.44
10	A	399	379	37.50
11	A	351	334	0.65
12	A	267	253	84.42

Atom	x (Å)	y (Å)	z (Å)
O1	-1.178	-0.872	0.273
H2	-1.978	-0.323	0.206
S3	0.082	0.005	-0.146
F4	0.417	0.620	1.274
O5	-0.348	1.097	-0.968
O6	1.140	-0.892	-0.472

	O1	H2	S3	F4	O5	O6
O1		0.9725	1.5910	2.4025	2.4713	2.4348
H2	0.9725		2.1149	2.7868	2.4597	3.2409
S3	1.5910	2.1149		1.5831	1.4332	1.4250
F4	2.4025	2.7868	1.5831		2.4160	2.4202
O5	2.4713	2.4597	1.4332	2.4160		2.5334
O6	2.4348	3.2409	1.4250	2.4202	2.5334

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	S3	F4	98.387	O1	S3	O5	109.492
O1	S3	O6	107.538	H2	O1	S3	108.770
F4	S3	O5	106.344	F4	S3	O6	107.019
O5	S3	O6	124.837

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

using model chemistry: B1B95/6-31G*

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	-0.601
2	H	0.472
3	S	1.308
4	F	-0.280
5	O	-0.467
6	O	-0.432

	x	y	z	Total
	-2.738	0.234	0.969	2.914
CHELPG
AIM
ESP

	x	y	z
x	3.975	-0.312	-0.088
y	-0.312	3.674	-0.174
z	-0.088	-0.174	3.282

<r²>	99.520
(<r²>)^1/2	9.976

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

using model chemistry: B1B95/6-31G*

States and conformations

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