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	hartrees
Energy at 0K	-81.390170
Energy at 298.15K	-81.394419
Nuclear repulsion energy	113.288618

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4050	3659	194.04
2	A	1553	1403	414.95
3	A	1310	1184	271.07
4	A	1285	1161	108.44
5	A	984	889	271.11
6	A	911	823	206.01
7	A	592	534	66.35
8	A	582	525	54.06
9	A	548	495	44.76
10	A	445	402	38.78
11	A	399	361	0.67
12	A	312	282	92.37

Atom	x (Å)	y (Å)	z (Å)
O1	-1.200	0.708	-0.380
H2	-1.956	0.143	-0.234
S3	0.104	0.042	0.174
F4	0.494	-0.787	-1.079
O5	-0.237	-0.901	1.179
O6	1.084	1.045	0.324

	O1	H2	S3	F4	O5	O6
O1		0.9546	1.5659	2.3651	2.4382	2.4135
H2	0.9546		2.1017	2.7528	2.4570	3.2189
S3	1.5659	2.1017		1.5521	1.4187	1.4103
F4	2.3651	2.7528	1.5521		2.3761	2.3812
O5	2.4382	2.4570	1.4187	2.3761		2.5017
O6	2.4135	3.2189	1.4103	2.3812	2.5017

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	S3	F4	98.671	O1	S3	O5	109.459
O1	S3	O6	108.265	H2	O1	S3	110.641
F4	S3	O5	106.141	F4	S3	O6	106.894
O5	S3	O6	124.332

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

using model chemistry: HF/CEP-121G*

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	-0.565
2	H	0.505
3	S	1.247
4	F	-0.275
5	O	-0.476
6	O	-0.435

	x	y	z	Total
	-2.993	-0.625	-1.142	3.263
CHELPG
AIM
ESP

	x	y	z
x	3.730	0.303	0.023
y	0.303	3.544	-0.191
z	0.023	-0.191	3.299

<r²>	79.832
(<r²>)^1/2	8.935

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

using model chemistry: HF/CEP-121G*

States and conformations

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