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	hartrees
Energy at 0K	-747.861582
Energy at 298.15K	-747.863487
HF Energy	-747.861582
Nuclear repulsion energy	259.377432

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	943	892	105.74
2	A₁	690	653	52.13
3	A₁	362	343	23.93
4	A₁	236	223	0.19
5	A₂	235	223	0.00
6	B₁	745	705	134.59
7	B₁	333	315	23.80
8	B₂	1067	1010	93.30
9	B₂	353	334	27.89

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.197
O2	0.000	1.405	0.920
O3	0.000	-1.405	0.920
F4	1.261	0.000	-0.993
F5	-1.261	0.000	-0.993

	S1	O2	O3	F4	F5
S1		1.5804	1.5804	1.7337	1.7337
O2	1.5804		2.8107	2.6877	2.6877
O3	1.5804	2.8107		2.6877	2.6877
F4	1.7337	2.6877	2.6877		2.5217
F5	1.7337	2.6877	2.6877	2.5217

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	S1	O3	125.555	O2	S1	F4	108.298
O2	S1	F5	108.298	O3	S1	F4	108.298
O3	S1	F5	108.298	F4	S1	F5	93.317

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

using model chemistry: mPW1PW91/6-31G

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	1.517
2	O	-0.458
3	O	-0.458
4	F	-0.300
5	F	-0.300

	x	y	z	Total
	0.000	0.000	0.004	0.004
CHELPG
AIM
ESP

<r²>	114.595
(<r²>)^1/2	10.705

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

using model chemistry: mPW1PW91/6-31G

States and conformations

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