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	hartrees
Energy at 0K	-995.656553
Energy at 298.15K	-995.657691
HF Energy	-995.656553
Nuclear repulsion energy	235.759616

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	738	729	183.99
2	A'	670	662	145.23
3	A'	370	366	6.39
4	A'	301	297	4.97
5	A"	629	621	147.84
6	A"	253	250	0.01

Atom	x (Å)	y (Å)	z (Å)
S1	0.537	0.123	0.000
S2	-1.141	0.980	0.000
F3	0.537	-0.980	1.175
F4	0.537	-0.980	-1.175

	S1	S2	F3	F4
S1		1.8835	1.6120	1.6120
S2	1.8835		2.8349	2.8349
F3	1.6120	2.8349		2.3494
F4	1.6120	2.8349	2.3494

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S2	S1	F3	108.139		S2	S1	F4	108.139
F3	S1	F4	93.563

All results from a given calculation for S₂F₂ (Thio-thionyl fluoride)

using model chemistry: PBEPBE/Def2TZVPP

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	0.475
2	S	-0.111
3	F	-0.182
4	F	-0.182

	x	y	z	Total
	0.342	1.040	0.000	1.095
CHELPG
AIM
ESP

	x	y	z
x	6.839	-2.092	0.000
y	-2.092	5.771	0.000
z	0.000	0.000	4.760

<r²>	112.058
(<r²>)^1/2	10.586

All results from a given calculation for S2F2 (Thio-thionyl fluoride)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for S₂F₂ (Thio-thionyl fluoride)