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	hartrees
Energy at 0K	-552.413209
Energy at 298.15K	-552.413945
HF Energy	-552.413209
Nuclear repulsion energy	100.380215

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1434	1372	16.24
2	A'	714	683	171.28
3	A'	396	379	12.31

Atom	x (Å)	y (Å)
S1	0.000	0.425
N2	1.395	0.054
F3	-1.085	-0.799

	S1	N2	F3
S1		1.4431	1.6354
N2	1.4431		2.6217
F3	1.6354	2.6217

Number	Element	Mulliken
1	S	0.388
2	N	-0.203
3	F	-0.185

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

using model chemistry: PBE1PBE/6-31G(2df,p)

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
	-1.255	1.297	0.000	1.805
CHELPG
AIM
ESP

	x	y	z
x	4.546	0.184	0.000
y	0.184	2.904	0.000
z	0.000	0.000	2.404

<r²>	47.226
(<r²>)^1/2	6.872