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	hartrees
Energy at 0K	-748.380740
Energy at 298.15K	-748.383638
HF Energy	-748.380740
Nuclear repulsion energy	289.349448

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1269	1215	161.42
2	A₁	838	802	122.64
3	A₁	535	512	25.46
4	A₁	370	354	0.03
5	A₂	368	352	0.00
6	B₁	872	836	236.86
7	B₁	521	500	20.08
8	B₂	1501	1438	272.15
9	B₂	525	503	30.53

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.168
O2	0.000	1.255	0.821
O3	0.000	-1.255	0.821
F4	1.148	0.000	-0.879
F5	-1.148	0.000	-0.879

	S1	O2	O3	F4	F5
S1		1.4149	1.4149	1.5539	1.5539
O2	1.4149		2.5104	2.4050	2.4050
O3	1.4149	2.5104		2.4050	2.4050
F4	1.5539	2.4050	2.4050		2.2961
F5	1.5539	2.4050	2.4050	2.2961

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	S1	O3	125.029	O2	S1	F4	108.121
O2	S1	F5	108.121	O3	S1	F4	108.121
O3	S1	F5	108.121	F4	S1	F5	95.261

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

using model chemistry: mPW1PW91/aug-cc-pVTZ

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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Number	Element	Mulliken
1	S	2.077
2	O	-0.645
3	O	-0.645
4	F	-0.394
5	F	-0.394

	x	y	z	Total
	0.000	0.000	-1.044	1.044
CHELPG
AIM
ESP

<r²>	95.085
(<r²>)^1/2	9.751

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

using model chemistry: mPW1PW91/aug-cc-pVTZ

States and conformations

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