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	hartrees
Energy at 0K	-552.413343
Energy at 298.15K	-552.414171
HF Energy	-552.413343
Nuclear repulsion energy	93.137235

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1117	1070	55.57
2	A'	798	765	284.39
3	A'	492	472	5.75

Atom	x (Å)	y (Å)
N1	0.000	0.724
S2	-0.780	-0.615
F3	1.387	0.529

	N1	S2	F3
N1		1.5498	1.4007
S2	1.5498		2.4506
F3	1.4007	2.4506

Number	Element	Mulliken
1	N	-0.062
2	S	0.237
3	F	-0.175

All results from a given calculation for FNS (Thionitrosyl 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
	-1.005	-1.183	0.000	1.552
CHELPG
AIM
ESP

	x	y	z
x	4.084	1.535	0.000
y	1.535	3.664	0.000
z	0.000	0.000	1.745

<r²>	53.700
(<r²>)^1/2	7.328