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	hartrees
Energy at 0K	-81.016859
Energy at 298.15K	-81.019834
Nuclear repulsion energy	101.635540

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3898	3557	234.42
2	A	1281	1169	45.87
3	A	818	746	128.75
4	A	804	733	218.67
5	A	734	670	17.62
6	A	609	555	1.31
7	A	375	342	124.59
8	A	353	322	66.82
9	A	341	311	55.45
10	A	315	287	34.66
11	A	262	239	1.76
12	A	229	209	45.06

Atom	x (Å)	y (Å)	z (Å)
O1	-0.743	-1.306	-0.423
H2	-1.700	-1.200	-0.372
S3	0.110	0.131	-0.147
F4	0.091	0.062	1.559
O5	-0.838	1.399	-0.558
O6	1.648	-0.096	-0.629

	O1	H2	S3	F4	O5	O6
O1		0.9646	1.6938	2.5479	2.7106	2.6870
H2	0.9646		2.2582	2.9203	2.7447	3.5342
S3	1.6938	2.2582		1.7074	1.6359	1.6268
F4	2.5479	2.9203	1.7074		2.6702	2.6893
O5	2.7106	2.7447	1.6359	2.6702		2.9016
O6	2.6870	3.5342	1.6268	2.6893	2.9016

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	S3	F4	97.029	O1	S3	O5	108.977
O1	S3	O6	108.012	H2	O1	S3	113.438
F4	S3	O5	105.987	F4	S3	O6	107.499
O5	S3	O6	125.579

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	-0.616
2	H	0.460
3	S	1.485
4	F	-0.368
5	O	-0.501
6	O	-0.459

	x	y	z	Total
	-3.136	-1.467	-0.101	3.463
CHELPG
AIM
ESP

	x	y	z
x	5.436	-0.251	-0.124
y	-0.251	4.725	-0.126
z	-0.124	-0.126	4.253

<r²>	96.294
(<r²>)^1/2	9.813

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)