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	hartrees
Energy at 0K	-552.486046
Energy at 298.15K	-552.486685
HF Energy	-552.486046
Nuclear repulsion energy	97.442398

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1355	1346	17.85
2	A'	620	616	165.49
3	A'	346	344	11.14

Atom	x (Å)	y (Å)
S1	0.000	0.440
N2	1.423	0.099
F3	-1.107	-0.860

	S1	N2	F3
S1		1.4637	1.7074
N2	1.4637		2.7060
F3	1.7074	2.7060

Number	Element	Mulliken
1	S	0.516
2	N	-0.249
3	F	-0.267

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

using model chemistry: PBEPBEultrafine/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
	-0.930	1.589	0.000	1.841
CHELPG
AIM
ESP

	x	y	z
x	5.056	0.390	0.000
y	0.390	3.150	0.000
z	0.000	0.000	2.341

<r²>	49.716
(<r²>)^1/2	7.051