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	hartrees
Energy at 0K	-672.694654
Energy at 298.15K	-672.697730
HF Energy	-672.694654
Nuclear repulsion energy	183.525680

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1216	1208	129.11
2	A'	718	714	144.07
3	A'	434	431	18.09
4	A'	287	285	2.04
5	A"	665	661	188.08
6	A"	326	324	1.80

Atom	x (Å)	y (Å)	z (Å)
S1	0.256	0.379	0.000
O2	-1.087	0.995	0.000
F3	0.256	-0.779	1.229
F4	0.256	-0.779	-1.229

	S1	O2	F3	F4
S1		1.4774	1.6886	1.6886
O2	1.4774		2.5418	2.5418
F3	1.6886	2.5418		2.4572
F4	1.6886	2.5418	2.4572

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	S1	F3	106.612		O2	S1	F4	106.612
F3	S1	F4	93.366

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

using model chemistry: PBEPBEultrafine/aug-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	1.317
2	O	-0.531
3	F	-0.393
4	F	-0.393

	x	y	z	Total
	1.466	0.989	0.000	1.769
CHELPG
AIM
ESP

	x	y	z
x	4.127	-0.741	0.000
y	-0.741	4.520	0.000
z	0.000	0.000	4.469

<r²>	77.919
(<r²>)^1/2	8.827

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

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