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	hartrees
Energy at 0K	-552.402636
Energy at 298.15K	-552.403264
HF Energy	-552.402636
Nuclear repulsion energy	95.711217

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1322	1315	16.81
2	A'	630	626	128.03
3	A'	336	334	11.34

Atom	x (Å)	y (Å)
S1	0.000	0.448
N2	1.445	0.118
F3	-1.124	-0.888

	S1	N2	F3
S1		1.4825	1.7457
N2	1.4825		2.7592
F3	1.7457	2.7592

Number	Element	Mulliken
1	S	0.555
2	N	-0.248
3	F	-0.307

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

using model chemistry: PBEPBE/cc-pVDZ

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
	-0.690	1.687	0.000	1.822
CHELPG
AIM
ESP

	x	y	z
x	4.695	0.476	0.000
y	0.476	2.615	0.000
z	0.000	0.000	1.782

<r²>	50.906
(<r²>)^1/2	7.135