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	hartrees
Energy at 0K	-552.599741
Energy at 298.15K	-552.600551
HF Energy	-552.599741
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1132	1078	63.67
2	A'	765	729	319.82
3	A'	482	459	9.45

Atom	x (Å)	y (Å)
N1	0.000	0.726
S2	-0.791	-0.600
F3	1.406	0.502

	N1	S2	F3
N1		1.5440	1.4235
S2	1.5440		2.4579
F3	1.4235	2.4579

Number	Element	Mulliken
1	N	-0.094
2	S	0.225
3	F	-0.131

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

using model chemistry: wB97X-D/6-31+G**

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
	-1.324	-1.304	0.000	1.858
CHELPG
AIM
ESP

	x	y	z
x	4.989	1.430	0.000
y	1.430	4.357	0.000
z	0.000	0.000	2.359

<r²>	54.006
(<r²>)^1/2	7.349