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	hartrees
Energy at 0K	-552.706137
Energy at 298.15K	-552.706801
HF Energy	-552.706137
Nuclear repulsion energy	90.913365

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1073	1073	60.44
2	A'	582	582	241.89
3	A'	420	420	45.83

Atom	x (Å)	y (Å)
N1	0.000	0.728
S2	-0.827	-0.577
F3	1.470	0.460

	N1	S2	F3
N1		1.5452	1.4940
S2	1.5452		2.5197
F3	1.4940	2.5197

Number	Element	Mulliken
1	N	-0.085
2	S	0.262
3	F	-0.177

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

using model chemistry: B97D3/cc-pVQZ

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
	-1.586	-1.302	0.000	2.052
CHELPG
AIM
ESP

	x	y	z
x	5.644	1.372	0.000
y	1.372	4.402	0.000
z	0.000	0.000	2.822

<r²>	55.579
(<r²>)^1/2	7.455