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	hartrees
Energy at 0K	-552.637354
Energy at 298.15K	-552.638100
HF Energy	-552.637354
Nuclear repulsion energy	98.790794

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1440	1440	18.51
2	A'	736	736	203.12
3	A'	388	388	16.17

Atom	x (Å)	y (Å)
S1	0.000	0.442
N2	1.401	0.068
F3	-1.089	-0.839

	S1	N2	F3
S1		1.4497	1.6811
N2	1.4497		2.6503
F3	1.6811	2.6503

Number	Element	Mulliken
1	S	0.654
2	N	-0.282
3	F	-0.371

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

using model chemistry: M06-2X/cc-pCVDZ

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
	-0.809	1.930	0.000	2.093
CHELPG
AIM
ESP

	x	y	z
x	4.346	0.249	0.000
y	0.249	2.388	0.000
z	0.000	0.000	1.757

<r²>	48.510
(<r²>)^1/2	6.965