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	hartrees
Energy at 0K	-672.810421
Energy at 298.15K	-672.813800
HF Energy	-672.810421
Nuclear repulsion energy	192.428241

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1349	1297	163.32
2	A'	813	781	177.76
3	A'	521	501	23.02
4	A'	363	349	3.61
5	A"	751	722	208.04
6	A"	386	371	3.62

Atom	x (Å)	y (Å)	z (Å)
S1	0.248	0.362	0.000
O2	-1.056	0.945	0.000
F3	0.248	-0.742	1.161
F4	0.248	-0.742	-1.161

	S1	O2	F3	F4
S1		1.4287	1.6015	1.6015
O2	1.4287		2.4277	2.4277
F3	1.6015	2.4277		2.3215
F4	1.6015	2.4277	2.3215

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	S1	F3	106.348		O2	S1	F4	106.348
F3	S1	F4	92.906

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

using model chemistry: PBE1PBE/aug-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	1.364
2	O	-0.579
3	F	-0.393
4	F	-0.393

	x	y	z	Total
	1.639	0.476	0.000	1.707
CHELPG
AIM
ESP

	x	y	z
x	3.840	-0.548	0.000
y	-0.548	4.020	0.000
z	0.000	0.000	3.964

<r²>	72.028
(<r²>)^1/2	8.487

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

using model chemistry: PBE1PBE/aug-cc-pVTZ

States and conformations

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