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	hartrees
Energy at 0K	-744.510756
Energy at 298.15K	-744.513563
HF Energy	-744.510756
Nuclear repulsion energy	285.149883

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1254	1206	156.85
2	A₁	844	812	78.18
3	A₁	506	487	31.15
4	A₁	354	340	0.03
5	A₂	358	345	0.00
6	B₁	929	894	194.95
7	B₁	491	473	27.99
8	B₂	1480	1423	217.17
9	B₂	505	486	33.85

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.173
O2	0.000	1.273	0.835
O3	0.000	-1.273	0.835
F4	1.160	0.000	-0.896
F5	-1.160	0.000	-0.896

	S1	O2	O3	F4	F5
S1		1.4356	1.4356	1.5774	1.5774
O2	1.4356		2.5470	2.4424	2.4424
O3	1.4356	2.5470		2.4424	2.4424
F4	1.5774	2.4424	2.4424		2.3207
F5	1.5774	2.4424	2.4424	2.3207

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	S1	O3	125.022	O2	S1	F4	108.220
O2	S1	F5	108.220	O3	S1	F4	108.220
O3	S1	F5	108.220	F4	S1	F5	94.719

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

using model chemistry: B3LYP/3-21G*

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	1.272
2	O	-0.392
3	O	-0.392
4	F	-0.243
5	F	-0.243

	x	y	z	Total
	0.000	0.000	-0.926	0.926
CHELPG
AIM
ESP

<r²>	97.018
(<r²>)^1/2	9.850

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

using model chemistry: B3LYP/3-21G*

States and conformations

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