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	hartrees
Energy at 0K	-673.096508
Energy at 298.15K	-673.099723
HF Energy	-673.096508
Nuclear repulsion energy	189.866854

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1295	1278	139.78
2	A'	735	726	159.09
3	A'	481	475	18.54
4	A'	327	323	1.89
5	A"	668	659	199.98
6	A"	363	359	1.80

Atom	x (Å)	y (Å)	z (Å)
S1	0.247	0.363	0.000
O2	-1.051	0.967	0.000
F3	0.247	-0.753	1.188
F4	0.247	-0.753	-1.188

	S1	O2	F3	F4
S1		1.4312	1.6297	1.6297
O2	1.4312		2.4599	2.4599
F3	1.6297	2.4599		2.3754
F4	1.6297	2.4599	2.3754

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	S1	F3	107.234		O2	S1	F4	107.234
F3	S1	F4	94.700

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	0.842
2	O	-0.353
3	F	-0.245
4	F	-0.245

	x	y	z	Total
	1.429	0.588	0.000	1.545
CHELPG
AIM
ESP

	x	y	z
x	3.901	-0.606	0.000
y	-0.606	4.170	0.000
z	0.000	0.000	4.118

<r²>	73.646
(<r²>)^1/2	8.582

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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