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	hartrees
Energy at 0K	-724.473484
Energy at 298.15K	-724.477493
HF Energy	-724.473484
Nuclear repulsion energy	289.327386

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3760	3620	143.58
2	A	1486	1431	286.56
3	A	1242	1196	176.19
4	A	1159	1115	80.44
5	A	876	843	254.12
6	A	800	770	170.55
7	A	545	525	34.94
8	A	531	511	16.73
9	A	510	491	29.11
10	A	415	399	29.10
11	A	370	356	0.60
12	A	289	278	74.20

Atom	x (Å)	y (Å)	z (Å)
O1	-1.272	-0.746	0.239
H2	-1.998	-0.104	0.200
S3	0.079	-0.004	-0.147
F4	0.466	0.553	1.286
O5	-0.199	1.142	-0.950
O6	1.038	-0.998	-0.467

	O1	H2	S3	F4	O5	O6
O1		0.9701	1.5886	2.4082	2.4760	2.4290
H2	0.9701		2.1084	2.7719	2.4731	3.2352
S3	1.5886	2.1084		1.5845	1.4268	1.4187
F4	2.4082	2.7719	1.5845		2.4063	2.4094
O5	2.4760	2.4731	1.4268	2.4063		2.5187
O6	2.4290	3.2352	1.4187	2.4094	2.5187

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	S3	F4	98.742	O1	S3	O5	110.279
O1	S3	O6	107.611	H2	O1	S3	108.557
F4	S3	O5	105.966	F4	S3	O6	106.569
O5	S3	O6	124.540

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

using model chemistry: B3LYP/Def2TZVPP

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	-0.258
2	H	0.235
3	S	0.973
4	F	-0.192
5	O	-0.390
6	O	-0.369

	x	y	z	Total
	-2.730	0.364	0.996	2.929
CHELPG
AIM
ESP

	x	y	z
x	4.438	-0.297	-0.118
y	-0.297	4.321	-0.176
z	-0.118	-0.176	3.839

<r²>	98.544
(<r²>)^1/2	9.927

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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