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	hartrees
Energy at 0K	-552.455457
Energy at 298.15K	-552.456142
HF Energy	-552.455457
Nuclear repulsion energy	98.668647

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1436	1377	20.09
2	A'	647	621	192.25
3	A'	374	359	16.85

Atom	x (Å)	y (Å)
S1	0.000	0.437
N2	1.403	0.092
F3	-1.092	-0.849

	S1	N2	F3
S1		1.4452	1.6875
N2	1.4452		2.6669
F3	1.6875	2.6669

Number	Element	Mulliken
1	S	0.724
2	N	-0.349
3	F	-0.374

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

using model chemistry: PBE1PBE/6-311G**

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
	-0.782	1.945	0.000	2.096
CHELPG
AIM
ESP

	x	y	z
x	4.648	0.325	0.000
y	0.325	2.537	0.000
z	0.000	0.000	1.845

<r²>	48.964
(<r²>)^1/2	6.997