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	hartrees
Energy at 0K	-551.036698
Energy at 298.15K	-551.037383
HF Energy	-551.036698
Nuclear repulsion energy	99.855635

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1413	1413	19.05
2	A'	665	665	193.44
3	A'	368	368	11.93

Atom	x (Å)	y (Å)
S1	0.000	0.428
N2	1.397	0.074
F3	-1.087	-0.818

	S1	N2	F3
S1		1.4412	1.6531
N2	1.4412		2.6388
F3	1.6531	2.6388

Number	Element	Mulliken
1	S	0.392
2	N	-0.187
3	F	-0.206

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

using model chemistry: LSDA/Def2TZVPP

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
	-1.220	1.471	0.000	1.911
CHELPG
AIM
ESP

	x	y	z
x	5.110	0.265	0.000
y	0.265	3.165	0.000
z	0.000	0.000	2.352

<r²>	48.044
(<r²>)^1/2	6.931