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	hartrees
Energy at 0K	-748.452306
Energy at 298.15K	-748.455113
HF Energy	-748.452306
Nuclear repulsion energy	286.958484

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1234	1195	156.76
2	A₁	808	782	121.07
3	A₁	515	498	22.10
4	A₁	356	345	0.01
5	A₂	355	344	0.00
6	B₁	846	820	235.89
7	B₁	500	484	17.31
8	B₂	1466	1420	247.27
9	B₂	508	492	29.42

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.166
O2	0.000	1.255	0.821
O3	0.000	-1.255	0.821
F4	1.149	0.000	-0.877
F5	-1.149	0.000	-0.877

	S1	O2	O3	F4	F5
S1		1.4161	1.4161	1.5522	1.5522
O2	1.4161		2.5109	2.4046	2.4046
O3	1.4161	2.5109		2.4046	2.4046
F4	1.5522	2.4046	2.4046		2.2984
F5	1.5522	2.4046	2.4046	2.2984

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	S1	O3	124.877	O2	S1	F4	108.122
O2	S1	F5	108.122	O3	S1	F4	108.122
O3	S1	F5	108.122	F4	S1	F5	95.521

All results from a given calculation for SO₂F₂ (Sulfuryl fluoride)

using model chemistry: TPSSh/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	S	1.029
2	O	-0.344
3	O	-0.344
4	F	-0.170
5	F	-0.170

	x	y	z	Total
	0.000	0.000	-0.928	0.928
CHELPG
AIM
ESP

<r²>	96.156
(<r²>)^1/2	9.806

All results from a given calculation for SO2F2 (Sulfuryl fluoride)

using model chemistry: TPSSh/cc-pVTZ

States and conformations

All results from a given calculation for SO₂F₂ (Sulfuryl fluoride)