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	hartrees
Energy at 0K	-90.405289
Energy at 298.15K	-90.407947
HF Energy	-90.405289
Nuclear repulsion energy	108.546556

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1181	1141	159.20
2	A₁	770	744	130.20
3	A₁	493	476	22.81
4	A₁	344	332	0.01
5	A₂	339	327	0.00
6	B₁	807	780	244.96
7	B₁	477	461	17.22
8	B₂	1395	1347	240.98
9	B₂	488	471	32.84

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.181
O2	0.000	1.287	0.839
O3	0.000	-1.287	0.839
F4	1.177	0.000	-0.907
F5	-1.177	0.000	-0.907

	S1	O2	O3	F4	F5
S1		1.4454	1.4454	1.6025	1.6025
O2	1.4454		2.5740	2.4675	2.4675
O3	1.4454	2.5740		2.4675	2.4675
F4	1.6025	2.4675	2.4675		2.3533
F5	1.6025	2.4675	2.4675	2.3533

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	S1	O3	125.848	O2	S1	F4	107.999
O2	S1	F5	107.999	O3	S1	F4	107.999
O3	S1	F5	107.999	F4	S1	F5	94.491

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

using model chemistry: B3LYP/CEP-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	0.773
2	O	-0.240
3	O	-0.240
4	F	-0.147
5	F	-0.147

	x	y	z	Total
	0.000	0.000	-0.775	0.775
CHELPG
AIM
ESP

<r²>	80.257
(<r²>)^1/2	8.959

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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