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	hartrees
Energy at 0K	-552.502998
Energy at 298.15K	-552.503705
HF Energy	-552.502998
Nuclear repulsion energy	99.554109

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1432	1377	21.38
2	A'	668	642	215.62
3	A'	384	369	13.48

Atom	x (Å)	y (Å)
S1	0.000	0.436
N2	1.395	0.063
F3	-1.085	-0.824

	S1	N2	F3
S1		1.4435	1.6625
N2	1.4435		2.6331
F3	1.6625	2.6331

Number	Element	Mulliken
1	S	0.969
2	N	-0.533
3	F	-0.436

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

using model chemistry: PBE1PBE/aug-cc-pVTZ

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
	-1.027	1.645	0.000	1.939
CHELPG
AIM
ESP

	x	y	z
x	5.387	0.304	0.000
y	0.304	3.744	0.000
z	0.000	0.000	3.041

<r²>	48.232
(<r²>)^1/2	6.945