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	hartrees
Energy at 0K	-82.724343
Energy at 298.15K	-82.728187
Nuclear repulsion energy	110.526867

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3788	3626	138.85
2	A	1446	1384	275.00
3	A	1209	1157	198.77
4	A	1154	1105	91.28
5	A	860	824	255.91
6	A	787	753	178.26
7	A	516	494	38.41
8	A	503	481	22.95
9	A	481	461	34.03
10	A	397	380	39.58
11	A	350	335	1.09
12	A	272	260	80.33

Atom	x (Å)	y (Å)	z (Å)
O1	-1.200	-0.891	0.204
H2	-1.995	-0.324	0.163
S3	0.087	0.008	-0.150
F4	0.372	0.585	1.322
O5	-0.312	1.145	-0.951
O6	1.169	-0.887	-0.461

	O1	H2	S3	F4	O5	O6
O1		0.9770	1.6085	2.4286	2.5030	2.4602
H2	0.9770		2.1308	2.7876	2.4958	3.2733
S3	1.6085	2.1308		1.6069	1.4476	1.4383
F4	2.4286	2.7876	1.6069		2.4396	2.4464
O5	2.5030	2.4958	1.4476	2.4396		2.5624
O6	2.4602	3.2733	1.4383	2.4464	2.5624

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	S3	F4	98.102	O1	S3	O5	109.866
O1	S3	O6	107.568	H2	O1	S3	108.530
F4	S3	O5	105.889	F4	S3	O6	106.772
O5	S3	O6	125.220

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

using model chemistry: B1B95/CEP-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	-0.393
2	H	0.445
3	S	0.655
4	F	-0.170
5	O	-0.281
6	O	-0.255

	x	y	z	Total
	-2.879	0.159	0.802	2.993
CHELPG
AIM
ESP

	x	y	z
x	4.223	-0.333	-0.076
y	-0.333	4.010	-0.183
z	-0.076	-0.183	3.523

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-31G*

States and conformations

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