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	hartrees
Energy at 0K	-747.910290
Energy at 298.15K	-747.912840
HF Energy	-747.910290
Nuclear repulsion energy	279.288392

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1151	1139	149.33
2	A₁	723	715	135.73
3	A₁	464	459	16.71
4	A₁	320	316	0.01
5	A₂	326	322	0.00
6	B₁	757	749	242.26
7	B₁	456	451	11.54
8	B₂	1389	1373	245.20
9	B₂	466	461	29.40

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.187
O2	0.000	1.298	0.840
O3	0.000	-1.298	0.840
F4	1.195	0.000	-0.913
F5	-1.195	0.000	-0.913

	S1	O2	O3	F4	F5
S1		1.4532	1.4532	1.6243	1.6243
O2	1.4532		2.5958	2.4875	2.4875
O3	1.4532	2.5958		2.4875	2.4875
F4	1.6243	2.4875	2.4875		2.3910
F5	1.6243	2.4875	2.4875	2.3910

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	S1	O3	126.541	O2	S1	F4	107.728
O2	S1	F5	107.728	O3	S1	F4	107.728
O3	S1	F5	107.728	F4	S1	F5	94.783

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

using model chemistry: PBEPBE/TZVP

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	0.786
2	O	-0.230
3	O	-0.230
4	F	-0.162
5	F	-0.162

	x	y	z	Total
	0.000	0.000	-0.411	0.411
CHELPG
AIM
ESP

<r²>	100.998
(<r²>)^1/2	10.050

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

using model chemistry: PBEPBE/TZVP

States and conformations

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