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	hartrees
Energy at 0K	-672.791672
Energy at 298.15K	-672.794881
HF Energy	-672.791672
Nuclear repulsion energy	188.260991

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1276	1267	128.03
2	A'	748	743	152.13
3	A'	471	468	18.61
4	A'	322	320	2.27
5	A"	689	684	186.41
6	A"	355	353	2.20

Atom	x (Å)	y (Å)	z (Å)
S1	0.251	0.368	0.000
O2	-1.068	0.969	0.000
F3	0.251	-0.758	1.195
F4	0.251	-0.758	-1.195

	S1	O2	F3	F4
S1		1.4492	1.6414	1.6414
O2	1.4492		2.4793	2.4793
F3	1.6414	2.4793		2.3895
F4	1.6414	2.4793	2.3895

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	S1	F3	106.520		O2	S1	F4	106.520
F3	S1	F4	93.416

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

using model chemistry: PBEPBEultrafine/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	0.747
2	O	-0.314
3	F	-0.216
4	F	-0.216

	x	y	z	Total
	1.471	0.600	0.000	1.589
CHELPG
AIM
ESP

	x	y	z
x	3.328	-0.655	0.000
y	-0.655	3.584	0.000
z	0.000	0.000	3.540

<r²>	74.398
(<r²>)^1/2	8.625

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

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