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	hartrees
Energy at 0K	-550.792456
Energy at 298.15K	-550.793148
HF Energy	-550.792456
Nuclear repulsion energy	87.887316

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	936	917	44.63
2	A'	715	701	186.59
3	A'	409	401	5.05

Atom	x (Å)	y (Å)
N1	0.000	0.771
S2	-0.830	-0.643
F3	1.475	0.543

	N1	S2	F3
N1		1.6396	1.4924
S2	1.6396		2.5919
F3	1.4924	2.5919

Number	Element	Mulliken
1	N	-0.151
2	S	0.329
3	F	-0.178

All results from a given calculation for FNS (Thionitrosyl fluoride)

using model chemistry: LSDA/6-31G

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
	-1.050	-1.165	0.000	1.568
CHELPG
AIM
ESP

	x	y	z
x	4.405	1.748	0.000
y	1.748	3.658	0.000
z	0.000	0.000	1.571

<r²>	58.574
(<r²>)^1/2	7.653