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	hartrees
Energy at 0K	-724.441389
Energy at 298.15K	-724.445304
HF Energy	-724.441389
Nuclear repulsion energy	286.682708

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3738	3617	141.64
2	A	1447	1400	273.43
3	A	1208	1169	168.03
4	A	1161	1123	76.64
5	A	849	821	236.55
6	A	777	752	162.87
7	A	527	509	32.34
8	A	512	495	14.10
9	A	492	476	27.67
10	A	398	385	27.26
11	A	356	344	0.44
12	A	275	266	70.34

Atom	x (Å)	y (Å)	z (Å)
O1	-1.279	-0.732	0.178
H2	-2.018	-0.107	0.200
S3	0.075	0.014	-0.141
F4	0.503	0.384	1.322
O5	-0.182	1.244	-0.810
O6	0.997	-0.959	-0.598

	O1	H2	S3	F4	O5	O6
O1		0.9677	1.5782	2.3933	2.4663	2.4150
H2	0.9677		2.1241	2.8030	2.4930	3.2325
S3	1.5782	2.1241		1.5683	1.4241	1.4155
F4	2.3933	2.8030	1.5683		2.3986	2.3943
O5	2.4663	2.4930	1.4241	2.3986		2.5074
O6	2.4150	3.2325	1.4155	2.3943	2.5074

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	S3	F4	99.038	O1	S3	O5	110.362
O1	S3	O6	107.427	H2	O1	S3	110.793
F4	S3	O5	106.460	F4	S3	O6	106.614
O5	S3	O6	124.016

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

using model chemistry: B3LYPultrafine/aug-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
1	O	-0.415
2	H	0.178
3	S	2.104
4	F	-0.444
5	O	-0.724
6	O	-0.699

	x	y	z	Total
	-2.684	0.226	0.900	2.839
CHELPG
AIM
ESP

	x	y	z
x	5.146	-0.232	-0.108
y	-0.232	4.992	-0.141
z	-0.108	-0.141	4.602

<r²>	100.207
(<r²>)^1/2	10.010

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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