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	hartrees
Energy at 0K	-552.498964
Energy at 298.15K	-552.499604
HF Energy	-552.498964
Nuclear repulsion energy	98.160254

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1367	1351	18.40
2	A'	615	608	180.76
3	A'	353	349	11.23

Atom	x (Å)	y (Å)
S1	0.000	0.435
N2	1.415	0.097
F3	-1.101	-0.850

	S1	N2	F3
S1		1.4553	1.6921
N2	1.4553		2.6885
F3	1.6921	2.6885

Number	Element	Mulliken
1	S	0.435
2	N	-0.209
3	F	-0.226

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

using model chemistry: PBEPBE/Def2TZVPP

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
	-0.996	1.551	0.000	1.844
CHELPG
AIM
ESP

	x	y	z
x	5.230	0.361	0.000
y	0.361	3.241	0.000
z	0.000	0.000	2.359

<r²>	49.282
(<r²>)^1/2	7.020