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	hartrees
Energy at 0K	-549.689065
Energy at 298.15K	-549.689867
HF Energy	-549.689065
Nuclear repulsion energy	90.923447

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1094	1050	68.41
2	A'	838	804	138.21
3	A'	451	433	2.70

Atom	x (Å)	y (Å)
N1	0.000	0.742
S2	-0.819	-0.585
F3	1.456	0.462

	N1	S2	F3
N1		1.5594	1.4827
S2	1.5594		2.5041
F3	1.4827	2.5041

Number	Element	Mulliken
1	N	-0.061
2	S	0.234
3	F	-0.173

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

using model chemistry: HSEh1PBE/3-21G*

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
	-1.108	-1.190	0.000	1.626
CHELPG
AIM
ESP

	x	y	z
x	4.093	1.420	0.000
y	1.420	3.096	0.000
z	0.000	0.000	1.568

<r²>	55.251
(<r²>)^1/2	7.433