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	hartrees
Energy at 0K	-549.518691
Energy at 298.15K	-549.519251
HF Energy	-549.518691
Nuclear repulsion energy	91.749945

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1118	1108	12.26
2	A'	580	575	54.48
3	A'	319	316	8.95

Atom	x (Å)	y (Å)
S1	0.000	0.484
N2	1.504	0.041
F3	-1.170	-0.892

	S1	N2	F3
S1		1.5681	1.8064
N2	1.5681		2.8323
F3	1.8064	2.8323

Number	Element	Mulliken
1	S	0.723
2	N	-0.445
3	F	-0.278

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

using model chemistry: PBEPBEultrafine/3-21G

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
	-0.612	1.617	0.000	1.729
CHELPG
AIM
ESP

	x	y	z
x	4.807	0.454	0.000
y	0.454	2.374	0.000
z	0.000	0.000	1.448

<r²>	53.878
(<r²>)^1/2	7.340