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	hartrees
Energy at 0K	-673.216061
Energy at 298.15K	-673.219371
HF Energy	-673.216061
Nuclear repulsion energy	190.768109

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1314	1273	145.64
2	A'	788	763	168.18
3	A'	500	484	21.29
4	A'	346	335	3.25
5	A"	727	704	198.16
6	A"	371	360	3.25

Atom	x (Å)	y (Å)	z (Å)
S1	0.247	0.355	0.000
O2	-1.051	0.951	0.000
F3	0.247	-0.738	1.165
F4	0.247	-0.738	-1.165

	S1	O2	F3	F4
S1		1.4289	1.5971	1.5971
O2	1.4289		2.4280	2.4280
F3	1.5971	2.4280		2.3294
F4	1.5971	2.4280	2.3294

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	S1	F3	106.586		O2	S1	F4	106.586
F3	S1	F4	93.650

All results from a given calculation for F₂SO (Thionyl Fluoride)

using model chemistry: TPSSh/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	0.800
2	O	-0.347
3	F	-0.227
4	F	-0.227

	x	y	z	Total
	1.559	0.523	0.000	1.644
CHELPG
AIM
ESP

	x	y	z
x	3.231	-0.623	0.000
y	-0.623	3.438	0.000
z	0.000	0.000	3.389

<r²>	72.766
(<r²>)^1/2	8.530

All results from a given calculation for F2SO (Thionyl Fluoride)

using model chemistry: TPSSh/cc-pVTZ

States and conformations

All results from a given calculation for F₂SO (Thionyl Fluoride)