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	hartrees
Energy at 0K	-996.136608
Energy at 298.15K	-996.137930
HF Energy	-996.136608
Nuclear repulsion energy	239.110457

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	768	737	328.35
2	A'	739	709	38.73
3	A'	407	391	5.90
4	A'	331	317	8.34
5	A"	712	683	149.69
6	A"	270	259	0.02

Atom	x (Å)	y (Å)	z (Å)
S1	0.537	0.140	0.000
S2	-1.142	0.965	0.000
F3	0.537	-0.983	1.163
F4	0.537	-0.983	-1.163

	S1	S2	F3	F4
S1		1.8704	1.6169	1.6169
S2	1.8704		2.8223	2.8223
F3	1.6169	2.8223		2.3262
F4	1.6169	2.8223	2.3262

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S2	S1	F3	107.839		S2	S1	F4	107.839
F3	S1	F4	92.001

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

using model chemistry: mPW1PW91/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	0.646
2	S	-0.187
3	F	-0.230
4	F	-0.230

	x	y	z	Total
	0.696	0.788	0.000	1.051
CHELPG
AIM
ESP

	x	y	z
x	6.610	-1.955	0.000
y	-1.955	5.421	0.000
z	0.000	0.000	4.500

<r²>	109.625
(<r²>)^1/2	10.470

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

using model chemistry: mPW1PW91/cc-pVTZ

States and conformations

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