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	hartrees
Energy at 0K	-82.415930
Energy at 298.15K	-82.418593
Nuclear repulsion energy	99.559302

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3612	3458	136.02
2	A	1142	1094	61.52
3	A	966	925	69.26
4	A	863	826	113.59
5	A	654	626	169.49
6	A	615	589	89.48
7	A	334	319	24.91
8	A	320	306	43.05
9	A	314	301	15.60
10	A	278	267	73.38
11	A	233	223	4.28
12	A	171	164	59.54

Atom	x (Å)	y (Å)	z (Å)
O1	-1.177	-1.005	-0.616
H2	-2.003	-0.458	-0.707
S3	0.176	0.044	-0.106
F4	-0.449	0.360	1.564
O5	0.121	1.464	-0.864
O6	1.461	-0.896	0.021

	O1	H2	S3	F4	O5	O6
O1		0.9949	1.7865	2.6726	2.8007	2.7163
H2	0.9949		2.3157	2.8703	2.8693	3.5670
S3	1.7865	2.3157		1.8102	1.6109	1.5971
F4	2.6726	2.8703	1.8102		2.7271	2.7581
O5	2.8007	2.8693	1.6109	2.7271		2.8542
O6	2.7163	3.5670	1.5971	2.7581	2.8542

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	S3	F4	95.987	O1	S3	O5	110.945
O1	S3	O6	106.659	H2	O1	S3	109.404
F4	S3	O5	105.571	F4	S3	O6	107.925
O5	S3	O6	125.675

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	-0.446
2	H	0.409
3	S	0.946
4	F	-0.280
5	O	-0.327
6	O	-0.302

	x	y	z	Total
	-2.649	0.151	-1.157	2.894
CHELPG
AIM
ESP

	x	y	z
x	5.793	-0.227	0.128
y	-0.227	5.589	-0.274
z	0.128	-0.274	4.618

<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)