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	hartrees
Energy at 0K	-673.044101
Energy at 298.15K	-673.047380
HF Energy	-673.044101
Nuclear repulsion energy	189.479222

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1313	1258	144.26
2	A'	811	777	153.69
3	A'	494	473	24.90
4	A'	338	324	3.98
5	A"	763	731	174.39
6	A"	356	341	4.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.249	0.365	0.000
O2	-1.060	0.980	0.000
F3	0.249	-0.760	1.177
F4	0.249	-0.760	-1.177

	S1	O2	F3	F4
S1		1.4463	1.6276	1.6276
O2	1.4463		2.4746	2.4746
F3	1.6276	2.4746		2.3534
F4	1.6276	2.4746	2.3534

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	S1	F3	107.083		O2	S1	F4	107.083
F3	S1	F4	92.602

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

using model chemistry: B3LYPultrafine/6-31G*

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	1.087
2	O	-0.445
3	F	-0.321
4	F	-0.321

	x	y	z	Total
	1.692	0.559	0.000	1.782
CHELPG
AIM
ESP

	x	y	z
x	2.913	-0.681	0.000
y	-0.681	3.131	0.000
z	0.000	0.000	3.065

<r²>	73.486
(<r²>)^1/2	8.572

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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