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	hartrees
Energy at 0K	-724.249845
Energy at 298.15K	-724.253680
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3785	3626	147.04
2	A	1424	1364	255.48
3	A	1187	1137	182.22
4	A	1171	1121	66.76
5	A	858	822	221.65
6	A	790	757	150.79
7	A	505	483	34.82
8	A	493	472	20.49
9	A	466	446	28.65
10	A	389	372	38.86
11	A	334	320	0.56
12	A	274	263	53.85

Atom	x (Å)	y (Å)	z (Å)
O1	-1.151	-0.954	0.189
H2	-1.964	-0.426	0.157
S3	0.082	0.019	-0.153
F4	0.377	0.536	1.345
O5	-0.390	1.178	-0.887
O6	1.200	-0.811	-0.529

	O1	H2	S3	F4	O5	O6
O1		0.9694	1.6071	2.4267	2.5065	2.4625
H2	0.9694		2.1158	2.7951	2.4776	3.2599
S3	1.6071	2.1158		1.6113	1.4511	1.4426
F4	2.4267	2.7951	1.6113		2.4457	2.4500
O5	2.5065	2.4776	1.4511	2.4457		2.5715
O6	2.4625	3.2599	1.4426	2.4500	2.5715

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	S3	F4	97.875	O1	S3	O5	109.985
O1	S3	O6	107.574	H2	O1	S3	107.826
F4	S3	O5	105.881	F4	S3	O6	106.563
O5	S3	O6	125.415

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

using model chemistry: B1B95/aug-cc-pVDZ

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	-0.499
2	H	0.153
3	S	2.087
4	F	-0.467
5	O	-0.649
6	O	-0.623

	x	y	z	Total
	-2.651	-0.153	0.722	2.752
CHELPG
AIM
ESP

	x	y	z
x	5.184	-0.252	-0.092
y	-0.252	4.957	-0.147
z	-0.092	-0.147	4.571

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

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