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	hartrees
Energy at 0K	-550.974686
Energy at 298.15K	-550.975457
HF Energy	-550.974686
Nuclear repulsion energy	92.608521

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1093	1081	53.39
2	A'	710	702	270.32
3	A'	461	456	11.83

Atom	x (Å)	y (Å)
N1	0.000	0.725
S2	-0.793	-0.602
F3	1.410	0.506

	N1	S2	F3
N1		1.5461	1.4264
S2	1.5461		2.4657
F3	1.4264	2.4657

Number	Element	Mulliken
1	N	-0.047
2	S	0.166
3	F	-0.119

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

using model chemistry: LSDA/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
	-1.075	-1.259	0.000	1.656
CHELPG
AIM
ESP

	x	y	z
x	4.847	1.423	0.000
y	1.423	4.081	0.000
z	0.000	0.000	2.391

<r²>	54.023
(<r²>)^1/2	7.350