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	hartrees
Energy at 0K	-552.816659
Energy at 298.15K	-552.817327
HF Energy	-552.816659
Nuclear repulsion energy	99.222832

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1423	1423	20.88
2	A'	624	624	211.75
3	A'	370	370	13.69

Atom	x (Å)	y (Å)
S1	0.000	0.434
N2	1.398	0.091
F3	-1.087	-0.842

	S1	N2	F3
S1		1.4388	1.6759
N2	1.4388		2.6540
F3	1.6759	2.6540

Number	Element	Mulliken
1	S	0.613
2	N	-0.317
3	F	-0.296

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

using model chemistry: B3LYPultrafine/6-311+G(3df,2p)

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
	-1.009	1.684	0.000	1.963
CHELPG
AIM
ESP

	x	y	z
x	5.377	0.355	0.000
y	0.355	3.690	0.000
z	0.000	0.000	2.955

<r²>	48.703
(<r²>)^1/2	6.979