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	hartrees
Energy at 0K	-673.153510
Energy at 298.15K	-673.156902
HF Energy	-673.153510
Nuclear repulsion energy	192.593321

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1359	1304	160.18
2	A'	821	788	181.45
3	A'	524	502	24.02
4	A'	365	350	3.75
5	A"	759	728	208.50
6	A"	388	372	3.88

Atom	x (Å)	y (Å)	z (Å)
S1	0.248	0.361	0.000
O2	-1.054	0.946	0.000
F3	0.248	-0.741	1.160
F4	0.248	-0.741	-1.160

	S1	O2	F3	F4
S1		1.4273	1.5999	1.5999
O2	1.4273		2.4262	2.4262
F3	1.5999	2.4262		2.3205
F4	1.5999	2.4262	2.3205

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	S1	F3	106.399		O2	S1	F4	106.399
F3	S1	F4	92.972

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

using model chemistry: mPW1PW91/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	0.818
2	O	-0.359
3	F	-0.230
4	F	-0.230

	x	y	z	Total
	1.649	0.457	0.000	1.712
CHELPG
AIM
ESP

	x	y	z
x	3.156	-0.588	0.000
y	-0.588	3.326	0.000
z	0.000	0.000	3.287

<r²>	71.688
(<r²>)^1/2	8.467

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

using model chemistry: mPW1PW91/cc-pVTZ

States and conformations

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