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	hartrees
Energy at 0K	-552.724652
Energy at 298.15K	-552.725317
HF Energy	-552.724652
Nuclear repulsion energy	96.923388

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1366	1325	17.53
2	A'	654	635	160.80
3	A'	356	345	13.74

Atom	x (Å)	y (Å)
S1	0.000	0.447
N2	1.425	0.099
F3	-1.108	-0.872

	S1	N2	F3
S1		1.4666	1.7232
N2	1.4666		2.7123
F3	1.7232	2.7123

Number	Element	Mulliken
1	S	0.613
2	N	-0.261
3	F	-0.352

All results from a given calculation for FSN (Thiazyl fluoride)

using model chemistry: B3LYP/cc-pVDZ

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
	-0.672	1.889	0.000	2.005
CHELPG
AIM
ESP

	x	y	z
x	4.507	0.382	0.000
y	0.382	2.508	0.000
z	0.000	0.000	1.763

<r²>	49.933
(<r²>)^1/2	7.066