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	hartrees
Energy at 0K	-747.830437
Energy at 298.15K
HF Energy	-747.536018
Nuclear repulsion energy	284.869702

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	1235	1172	160.37	11.89	0.17	0.29
2	A₁	822	780	109.25	16.41	0.00	0.00
3	A₁	513	487	26.95	4.02	0.71	0.83
4	A₁	351	333	0.00	1.25	0.75	0.86
5	A₂	348	330	0.00	2.04	0.75	0.86
6	B₁	881	836	225.45	2.14	0.75	0.86
7	B₁	493	468	22.52	3.08	0.75	0.86
8	B₂	1468	1393	237.61	2.86	0.75	0.86
9	B₂	504	478	32.82	3.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.175
O2	0.000	1.275	0.833
O3	0.000	-1.275	0.833
F4	1.164	0.000	-0.896
F5	-1.164	0.000	-0.896

	S1	O2	O3	F4	F5
S1		1.4343	1.4343	1.5820	1.5820
O2	1.4343		2.5492	2.4433	2.4433
O3	1.4343	2.5492		2.4433	2.4433
F4	1.5820	2.4433	2.4433		2.3270
F5	1.5820	2.4433	2.4433	2.3270

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	S1	O3	125.413	O2	S1	F4	108.101
O2	S1	F5	108.101	O3	S1	F4	108.101
O3	S1	F5	108.101	F4	S1	F5	94.695

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

using model chemistry: B2PLYP=FULLultrafine/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	1.391
2	O	-0.421
3	O	-0.421
4	F	-0.274
5	F	-0.274

	x	y	z	Total
	0.000	0.000	-0.909	0.909
CHELPG
AIM
ESP

<r²>	97.404
(<r²>)^1/2	9.869

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

using model chemistry: B2PLYP=FULLultrafine/6-31G*

States and conformations

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