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	hartrees
Energy at 0K	-552.411254
Energy at 298.15K	-552.411892
HF Energy	-552.411254
Nuclear repulsion energy	95.935372

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1329	1329	16.39
2	A'	632	632	130.17
3	A'	336	336	11.48

Atom	x (Å)	y (Å)
S1	0.000	0.445
N2	1.443	0.122
F3	-1.122	-0.886

	S1	N2	F3
S1		1.4788	1.7412
N2	1.4788		2.7565
F3	1.7412	2.7565

Number	Element	Mulliken
1	S	0.552
2	N	-0.246
3	F	-0.306

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

using model chemistry: PBEPBEultrafine/cc-pCVDZ

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
	-0.723	1.660	0.000	1.810
CHELPG
AIM
ESP

	x	y	z
x	4.684	0.475	0.000
y	0.475	2.612	0.000
z	0.000	0.000	1.790

<r²>	50.781
(<r²>)^1/2	7.126