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	hartrees
Energy at 0K	-552.462052
Energy at 298.15K	-552.462852
HF Energy	-552.462052
Nuclear repulsion energy	92.549512

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1112	1068	55.05
2	A'	749	719	315.51
3	A'	476	457	10.41

Atom	x (Å)	y (Å)
N1	0.000	0.726
S2	-0.789	-0.611
F3	1.403	0.522

	N1	S2	F3
N1		1.5531	1.4178
S2	1.5531		2.4681
F3	1.4178	2.4681

Number	Element	Mulliken
1	N	0.003
2	S	0.141
3	F	-0.144

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

using model chemistry: HSEh1PBE/TZVP

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
	-1.218	-1.304	0.000	1.784
CHELPG
AIM
ESP

	x	y	z
x	4.447	1.645	0.000
y	1.645	4.012	0.000
z	0.000	0.000	1.983

<r²>	54.251
(<r²>)^1/2	7.366