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	hartrees
Energy at 0K	-995.517220
Energy at 298.15K	-995.518259
HF Energy	-995.517220
Nuclear repulsion energy	230.507414

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	728	724	193.23
2	A'	664	660	83.92
3	A'	337	335	8.58
4	A'	268	266	4.26
5	A"	646	642	119.98
6	A"	233	232	0.12

Atom	x (Å)	y (Å)	z (Å)
S1	0.545	0.148	0.000
S2	-1.158	1.004	0.000
F3	0.545	-1.023	1.229
F4	0.545	-1.023	-1.229

	S1	S2	F3	F4
S1		1.9059	1.6976	1.6976
S2	1.9059		2.9187	2.9187
F3	1.6976	2.9187		2.4578
F4	1.6976	2.9187	2.4578

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S2	S1	F3	108.045		S2	S1	F4	108.045
F3	S1	F4	92.756

All results from a given calculation for S₂F₂ (Thio-thionyl fluoride)

using model chemistry: PBEPBE/cc-pVDZ

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	0.666
2	S	-0.137
3	F	-0.265
4	F	-0.265

	x	y	z	Total
	0.576	1.237	0.000	1.365
CHELPG
AIM
ESP

	x	y	z
x	6.086	-2.378	0.000
y	-2.378	5.058	0.000
z	0.000	0.000	3.968

<r²>	116.070
(<r²>)^1/2	10.774

All results from a given calculation for S2F2 (Thio-thionyl fluoride)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for S₂F₂ (Thio-thionyl fluoride)