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	hartrees
Energy at 0K	-722.286090
Energy at 298.15K	-722.290511
HF Energy	-722.286090
Nuclear repulsion energy	297.713762

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4090	3707	224.02
2	A	1628	1476	415.63
3	A	1387	1257	246.68
4	A	1257	1140	104.20
5	A	1037	940	293.39
6	A	973	882	182.64
7	A	636	576	64.23
8	A	624	566	48.81
9	A	588	533	38.83
10	A	469	425	25.51
11	A	430	389	0.41
12	A	322	292	95.67

Atom	x (Å)	y (Å)	z (Å)
O1	-1.201	-0.822	0.095
H2	-1.954	-0.244	0.056
S3	0.085	0.009	-0.135
F4	0.327	0.463	1.315
O5	-0.218	1.171	-0.852
O6	1.125	-0.857	-0.460

	O1	H2	S3	F4	O5	O6
O1		0.9493	1.5488	2.3399	2.4159	2.3922
H2	0.9493		2.0633	2.6989	2.4166	3.1812
S3	1.5488	2.0633		1.5382	1.3987	1.3917
F4	2.3399	2.6989	1.5382		2.3432	2.3517
O5	2.4159	2.4166	1.3987	2.3432		2.4636
O6	2.3922	3.1812	1.3917	2.3517	2.4636

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	S3	F4	98.572	O1	S3	O5	109.992
O1	S3	O6	108.765	H2	O1	S3	108.994
F4	S3	O5	105.749	F4	S3	O6	106.669
O5	S3	O6	123.985

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

using model chemistry: HF/Def2TZVPP

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	-0.358
2	H	0.264
3	S	1.385
4	F	-0.248
5	O	-0.534
6	O	-0.510

	x	y	z	Total
	-3.006	0.149	1.318	3.286
CHELPG
AIM
ESP

	x	y	z
x	3.768	-0.238	-0.092
y	-0.238	3.670	-0.114
z	-0.092	-0.114	3.249

<r²>	94.178
(<r²>)^1/2	9.705

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

using model chemistry: HF/Def2TZVPP

States and conformations

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