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	hartrees
Energy at 0K	-552.486045
Energy at 298.15K	-552.486685
HF Energy	-552.486045
Nuclear repulsion energy	97.467706

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1354	1345	17.85
2	A'	618	614	165.61
3	A'	349	346	11.06

Atom	x (Å)	y (Å)
S1	0.000	0.441
N2	1.423	0.097
F3	-1.106	-0.859

	S1	N2	F3
S1		1.4637	1.7069
N2	1.4637		2.7035
F3	1.7069	2.7035

Number	Element	Mulliken
1	S	0.516
2	N	-0.249
3	F	-0.267

All results from a given calculation for FSN (Thiazyl fluoride)

using model chemistry: PBEPBE/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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You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	-0.933	1.592	0.000	1.845
CHELPG
AIM
ESP

	x	y	z
x	5.052	0.385	0.000
y	0.385	3.150	0.000
z	0.000	0.000	2.340

<r²>	49.680
(<r²>)^1/2	7.048