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	hartrees
Energy at 0K	-552.500064
Energy at 298.15K	-552.500774
HF Energy	-552.500064
Nuclear repulsion energy	100.231944

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1453	1453	20.77
2	A'	669	669	216.75
3	A'	387	387	13.36

Atom	x (Å)	y (Å)
S1	0.000	0.429
N2	1.389	0.070
F3	-1.081	-0.816

	S1	N2	F3
S1		1.4349	1.6486
N2	1.4349		2.6239
F3	1.6486	2.6239

Number	Element	Mulliken
1	S	0.592
2	N	-0.334
3	F	-0.258

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

using model chemistry: PBE1PBE/6-311+G(3df,2p)

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
	-1.134	1.541	0.000	1.914
CHELPG
AIM
ESP

	x	y	z
x	5.257	0.282	0.000
y	0.282	3.605	0.000
z	0.000	0.000	2.931

<r²>	47.818
(<r²>)^1/2	6.915