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	hartrees
Energy at 0K	-545.756903
Energy at 298.15K	-545.757470
HF Energy	-545.756903
Nuclear repulsion energy	92.066100

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1176	1075	8.38
2	A'	690	630	28.96
3	A'	344	314	8.05

Atom	x (Å)	y (Å)
S1	0.000	0.521
N2	1.469	-0.082
F3	-1.142	-0.862

	S1	N2	F3
S1		1.5873	1.7933
N2	1.5873		2.7250
F3	1.7933	2.7250

Number	Element	Mulliken
1	S	0.424
2	N	-0.303
3	F	-0.122

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

using model chemistry: PBEPBE/STO-3G

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
	-1.330	1.113	0.000	1.734
CHELPG
AIM
ESP

	x	y	z
x	3.121	0.376	0.000
y	0.376	1.337	0.000
z	0.000	0.000	0.641

<r²>	50.767
(<r²>)^1/2	7.125