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	hartrees
Energy at 0K	-724.433681
Energy at 298.15K	-724.437620
Nuclear repulsion energy	286.908595

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3748	3622	138.81
2	A	1461	1412	263.38
3	A	1219	1179	162.78
4	A	1166	1127	82.81
5	A	858	830	245.71
6	A	787	761	159.25
7	A	530	512	33.89
8	A	515	498	16.23
9	A	496	480	28.86
10	A	403	389	27.50
11	A	360	348	0.84
12	A	275	266	72.45

Atom	x (Å)	y (Å)	z (Å)
O1	-1.249	-0.795	0.201
H2	-2.003	-0.185	0.163
S3	0.086	0.002	-0.144
F4	0.405	0.562	1.305
O5	-0.218	1.142	-0.955
O6	1.091	-0.960	-0.446

	O1	H2	S3	F4	O5	O6
O1		0.9698	1.5922	2.4079	2.4794	2.4336
H2	0.9698		2.1187	2.7675	2.4886	3.2466
S3	1.5922	2.1187		1.5864	1.4312	1.4233
F4	2.4079	2.7675	1.5864		2.4147	2.4193
O5	2.4794	2.4886	1.4312	2.4147		2.5271
O6	2.4336	3.2466	1.4233	2.4193	2.5271

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	S3	F4	98.498	O1	S3	O5	110.071
O1	S3	O6	107.483	H2	O1	S3	109.158
F4	S3	O5	106.185	F4	S3	O6	106.867
O5	S3	O6	124.571

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

using model chemistry: B3LYP/cc-pVTZ

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	ESP
1	O	-0.287	-0.444
2	H	0.234	0.418
3	S	1.056	0.962
4	F	-0.216	-0.161
5	O	-0.406	-0.417
6	O	-0.381	-0.357

	x	y	z	Total
	-2.723	0.266	0.913	2.885
CHELPG
AIM
ESP	-2.704	0.257	0.907	2.864

	x	y	z
x	4.426	-0.291	-0.105
y	-0.291	4.236	-0.174
z	-0.105	-0.174	3.784

<r²>	99.816
(<r²>)^1/2	9.991

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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